1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea

C29H35N7O4 — CID 71666279

IUPAC1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(C)cn4)cc3)c2C1=O
InChIInChI=1S/C29H35N7O4/c1-6-35-17-29(4,5)40-25-23(26(35)37)24(33-27(34-25)36-13-14-39-16-19(36)3)20-8-10-21(11-9-20)31-28(38)32-22-12-7-18(2)15-30-22/h7-12,15,19H,6,13-14,16-17H2,1-5H3,(H2,30,31,32,38)/t19-/m0/s1
InChIKeyPRGACVOLUNJCRP-IBGZPJMESA-N
MW545.64 g/mol
LogP4.35
Rot. Bonds5

About 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea

1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea (PubChem CID 71666279) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea
PubChem CID71666279
Molecular FormulaC29H35N7O4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(C)cn4)cc3)c2C1=O
InChIInChI=1S/C29H35N7O4/c1-6-35-17-29(4,5)40-25-23(26(35)37)24(33-27(34-25)36-13-14-39-16-19(36)3)20-8-10-21(11-9-20)31-28(38)32-22-12-7-18(2)15-30-22/h7-12,15,19H,6,13-14,16-17H2,1-5H3,(H2,30,31,32,38)/t19-/m0/s1
InChIKeyPRGACVOLUNJCRP-IBGZPJMESA-N
XLogP4.35
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea?
The IUPAC name of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea (CID 71666279) is 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(C)cn4)cc3)c2C1=O.
What is the InChIKey of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea?
The InChIKey is PRGACVOLUNJCRP-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35N7O4/c1-6-35-17-29(4,5)40-25-23(26(35)37)24(33-27(34-25)36-13-14-39-16-19(36)3)20-8-10-21(11-9-20)31-28(38)32-22-12-7-18(2)15-30-22/h7-12,15,19H,6,13-14,16-17H2,1-5H3,(H2,30,31,32,38)/t19-/m0/s1.
What are the key properties of 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea?
1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea has a molecular weight of 545.64 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-8,8-dimethyl-2-[(3S)-3-methylmorpholin-4-yl]-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]phenyl]-3-(5-methyl-2-pyridinyl)urea is sourced from PubChem (CID 71666279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).