1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C102H124N28O12S — CID 173094208

IUPAC1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)C(C)(C)O)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2cccnc2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2nccs2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C27H31N7O3.C25H30N8O2.C25H29N7O3S.C25H34N6O4/c1-3-29-27(36)30-21-8-6-19(7-9-21)24-31-23-16-33(26(35)20-5-4-11-28-15-20)12-10-22(23)25(32-24)34-13-14-37-17-18(34)2;1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2;1-3-26-25(34)28-18-6-4-17(5-7-18)21-29-20-14-31(24(33)23-27-9-13-36-23)10-8-19(20)22(30-21)32-11-12-35-15-16(32)2;1-5-26-24(33)27-18-8-6-17(7-9-18)21-28-20-14-30(23(32)25(3,4)34)11-10-19(20)22(29-21)31-12-13-35-15-16(31)2/h4-9,11,15,18H,3,10,12-14,16-17H2,1-2H3,(H2,29,30,36);4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34);4-7,9,13,16H,3,8,10-12,14-15H2,1-2H3,(H2,26,28,34);6-9,16,34H,5,10-15H2,1-4H3,(H2,26,27,33)/t18-;17-;2*16-/m1111/s1
InChIKeyVXRKJWDGABFRHV-AZLVDWRGSA-N
MW1966.36 g/mol
LogP11.30
Rot. Bonds20

About 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 173094208) has the molecular formula C102H124N28O12S and a molecular weight of 1966.36 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID173094208
Molecular FormulaC102H124N28O12S
Molecular Weight1966.36 g/mol
Exact Mass1964.97
IUPAC Name1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)C(C)(C)O)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2cccnc2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2nccs2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(c2ncccn2)C3)cc1
InChIInChI=1S/C27H31N7O3.C25H30N8O2.C25H29N7O3S.C25H34N6O4/c1-3-29-27(36)30-21-8-6-19(7-9-21)24-31-23-16-33(26(35)20-5-4-11-28-15-20)12-10-22(23)25(32-24)34-13-14-37-17-18(34)2;1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2;1-3-26-25(34)28-18-6-4-17(5-7-18)21-29-20-14-31(24(33)23-27-9-13-36-23)10-8-19(20)22(30-21)32-11-12-35-15-16(32)2;1-5-26-24(33)27-18-8-6-17(7-9-18)21-28-20-14-30(23(32)25(3,4)34)11-10-19(20)22(29-21)31-12-13-35-15-16(31)2/h4-9,11,15,18H,3,10,12-14,16-17H2,1-2H3,(H2,29,30,36);4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34);4-7,9,13,16H,3,8,10-12,14-15H2,1-2H3,(H2,26,28,34);6-9,16,34H,5,10-15H2,1-4H3,(H2,26,27,33)/t18-;17-;2*16-/m1111/s1
InChIKeyVXRKJWDGABFRHV-AZLVDWRGSA-N
XLogP11.30
TPSA453.48 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001966.36
LogP ≤ 511.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 173094208) is 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)C(C)(C)O)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2cccnc2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(C(=O)c2nccs2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)CCN(c2ncccn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is VXRKJWDGABFRHV-AZLVDWRGSA-N. The full InChI is InChI=1S/C27H31N7O3.C25H30N8O2.C25H29N7O3S.C25H34N6O4/c1-3-29-27(36)30-21-8-6-19(7-9-21)24-31-23-16-33(26(35)20-5-4-11-28-15-20)12-10-22(23)25(32-24)34-13-14-37-17-18(34)2;1-3-26-25(34)29-19-7-5-18(6-8-19)22-30-21-15-32(24-27-10-4-11-28-24)12-9-20(21)23(31-22)33-13-14-35-16-17(33)2;1-3-26-25(34)28-18-6-4-17(5-7-18)21-29-20-14-31(24(33)23-27-9-13-36-23)10-8-19(20)22(30-21)32-11-12-35-15-16(32)2;1-5-26-24(33)27-18-8-6-17(7-9-18)21-28-20-14-30(23(32)25(3,4)34)11-10-19(20)22(29-21)31-12-13-35-15-16(31)2/h4-9,11,15,18H,3,10,12-14,16-17H2,1-2H3,(H2,29,30,36);4-8,10-11,17H,3,9,12-16H2,1-2H3,(H2,26,29,34);4-7,9,13,16H,3,8,10-12,14-15H2,1-2H3,(H2,26,28,34);6-9,16,34H,5,10-15H2,1-4H3,(H2,26,27,33)/t18-;17-;2*16-/m1111/s1.
What are the key properties of 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 1966.36 g/mol, XLogP of 11.30, 20 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-[(3R)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(pyridine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]-7-(1,3-thiazole-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 173094208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).