1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C73H95N23O6 — CID 87493186

IUPAC1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)[C@@H](N)CC)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN[C@H]3C)cc1
InChIInChI=1S/C26H30N10O.C25H35N7O3.C22H30N6O2/c1-3-28-25(31-17-27)32-20-7-5-19(6-8-20)23-33-22-15-35(26-29-10-4-11-30-26)12-9-21(22)24(34-23)36-13-14-37-16-18(36)2;1-4-20(26)24(33)31-11-10-19-21(14-31)29-22(30-23(19)32-12-13-35-15-16(32)3)17-6-8-18(9-7-17)28-25(34)27-5-2;1-4-23-22(29)25-17-7-5-16(6-8-17)20-26-19-15(3)24-10-9-18(19)21(27-20)28-11-12-30-13-14(28)2/h4-8,10-11,18H,3,9,12-16H2,1-2H3,(H2,28,31,32);6-9,16,20H,4-5,10-15,26H2,1-3H3,(H2,27,28,34);5-8,14-15,24H,4,9-13H2,1-3H3,(H2,23,25,29)/t18-;16-,20-;14-,15-/m000/s1
InChIKeyCXUMJIOKGWTLTR-BNSMOWPSSA-N
MW1390.72 g/mol
LogP7.43
Rot. Bonds15

About 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 87493186) has the molecular formula C73H95N23O6 and a molecular weight of 1390.72 g/mol. Its IUPAC name is 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID87493186
Molecular FormulaC73H95N23O6
Molecular Weight1390.72 g/mol
Exact Mass1389.78
IUPAC Name1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)[C@@H](N)CC)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN[C@H]3C)cc1
InChIInChI=1S/C26H30N10O.C25H35N7O3.C22H30N6O2/c1-3-28-25(31-17-27)32-20-7-5-19(6-8-20)23-33-22-15-35(26-29-10-4-11-30-26)12-9-21(22)24(34-23)36-13-14-37-16-18(36)2;1-4-20(26)24(33)31-11-10-19-21(14-31)29-22(30-23(19)32-12-13-35-15-16(32)3)17-6-8-18(9-7-17)28-25(34)27-5-2;1-4-23-22(29)25-17-7-5-16(6-8-17)20-26-19-15(3)24-10-9-18(19)21(27-20)28-11-12-30-13-14(28)2/h4-8,10-11,18H,3,9,12-16H2,1-2H3,(H2,28,31,32);6-9,16,20H,4-5,10-15,26H2,1-3H3,(H2,27,28,34);5-8,14-15,24H,4,9-13H2,1-3H3,(H2,23,25,29)/t18-;16-,20-;14-,15-/m000/s1
InChIKeyCXUMJIOKGWTLTR-BNSMOWPSSA-N
XLogP7.43
TPSA344.60 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001390.72
LogP ≤ 57.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 87493186) is 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is CC/N=C(\NC#N)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)[C@@H](N)CC)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN[C@H]3C)cc1.
What is the InChIKey of 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is CXUMJIOKGWTLTR-BNSMOWPSSA-N. The full InChI is InChI=1S/C26H30N10O.C25H35N7O3.C22H30N6O2/c1-3-28-25(31-17-27)32-20-7-5-19(6-8-20)23-33-22-15-35(26-29-10-4-11-30-26)12-9-21(22)24(34-23)36-13-14-37-16-18(36)2;1-4-20(26)24(33)31-11-10-19-21(14-31)29-22(30-23(19)32-12-13-35-15-16(32)3)17-6-8-18(9-7-17)28-25(34)27-5-2;1-4-23-22(29)25-17-7-5-16(6-8-17)20-26-19-15(3)24-10-9-18(19)21(27-20)28-11-12-30-13-14(28)2/h4-8,10-11,18H,3,9,12-16H2,1-2H3,(H2,28,31,32);6-9,16,20H,4-5,10-15,26H2,1-3H3,(H2,27,28,34);5-8,14-15,24H,4,9-13H2,1-3H3,(H2,23,25,29)/t18-;16-,20-;14-,15-/m000/s1.
What are the key properties of 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 1390.72 g/mol, XLogP of 7.43, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[(2S)-2-aminobutanoyl]-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea;1-cyano-2-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]guanidine;1-ethyl-3-[4-[(8S)-8-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87493186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).