1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

C52H72N12O7 — CID 159081047

IUPAC1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-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)C2(C)COC2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(C)(C)CO)C3)cc1
InChIInChI=1S/C26H34N6O4.C26H38N6O3/c1-4-27-25(34)28-19-7-5-18(6-8-19)22-29-21-13-31(24(33)26(3)15-36-16-26)10-9-20(21)23(30-22)32-11-12-35-14-17(32)2;1-5-27-25(34)28-20-8-6-19(7-9-20)23-29-22-14-31(16-26(3,4)17-33)11-10-21(22)24(30-23)32-12-13-35-15-18(32)2/h5-8,17H,4,9-16H2,1-3H3,(H2,27,28,34);6-9,18,33H,5,10-17H2,1-4H3,(H2,27,28,34)/t17-;18-/m00/s1
InChIKeyKAVYKEZOYHZVTM-KILTXQOHSA-N
MW977.22 g/mol
LogP5.32
Rot. Bonds12

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

1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 159081047) has the molecular formula C52H72N12O7 and a molecular weight of 977.22 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID159081047
Molecular FormulaC52H72N12O7
Molecular Weight977.22 g/mol
Exact Mass976.56
IUPAC Name1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-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)C2(C)COC2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(C)(C)CO)C3)cc1
InChIInChI=1S/C26H34N6O4.C26H38N6O3/c1-4-27-25(34)28-19-7-5-18(6-8-19)22-29-21-13-31(24(33)26(3)15-36-16-26)10-9-20(21)23(30-22)32-11-12-35-14-17(32)2;1-5-27-25(34)28-20-8-6-19(7-9-20)23-29-22-14-31(16-26(3,4)17-33)11-10-21(22)24(30-23)32-12-13-35-15-18(32)2/h5-8,17H,4,9-16H2,1-3H3,(H2,27,28,34);6-9,18,33H,5,10-17H2,1-4H3,(H2,27,28,34)/t17-;18-/m00/s1
InChIKeyKAVYKEZOYHZVTM-KILTXQOHSA-N
XLogP5.32
TPSA211.77 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.22
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-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-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 159081047) is 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-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-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-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)C2(C)COC2)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CC(C)(C)CO)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is KAVYKEZOYHZVTM-KILTXQOHSA-N. The full InChI is InChI=1S/C26H34N6O4.C26H38N6O3/c1-4-27-25(34)28-19-7-5-18(6-8-19)22-29-21-13-31(24(33)26(3)15-36-16-26)10-9-20(21)23(30-22)32-11-12-35-14-17(32)2;1-5-27-25(34)28-20-8-6-19(7-9-20)23-29-22-14-31(16-26(3,4)17-33)11-10-21(22)24(30-23)32-12-13-35-15-18(32)2/h5-8,17H,4,9-16H2,1-3H3,(H2,27,28,34);6-9,18,33H,5,10-17H2,1-4H3,(H2,27,28,34)/t17-;18-/m00/s1.
What are the key properties of 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 977.22 g/mol, XLogP of 5.32, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-(3-hydroxy-2,2-dimethylpropyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(3-methyloxetane-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 159081047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).