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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea

C33H43N9O4 — CID 71666281

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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)c2C1=O
InChIInChI=1S/C33H43N9O4/c1-6-40-21-33(3,4)46-29-27(30(40)43)28(37-31(38-29)42-17-18-45-20-22(42)2)23-7-9-24(10-8-23)35-32(44)36-25-11-12-26(34-19-25)41-15-13-39(5)14-16-41/h7-12,19,22H,6,13-18,20-21H2,1-5H3,(H2,35,36,44)/t22-/m0/s1
InChIKeyYVBKBFFDAJNLBJ-QFIPXVFZSA-N
MW629.77 g/mol
LogP3.79
Rot. Bonds6

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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (PubChem CID 71666281) has the molecular formula C33H43N9O4 and a molecular weight of 629.77 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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
PubChem CID71666281
Molecular FormulaC33H43N9O4
Molecular Weight629.77 g/mol
Exact Mass629.34
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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea
SMILESCCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)cc3)c2C1=O
InChIInChI=1S/C33H43N9O4/c1-6-40-21-33(3,4)46-29-27(30(40)43)28(37-31(38-29)42-17-18-45-20-22(42)2)23-7-9-24(10-8-23)35-32(44)36-25-11-12-26(34-19-25)41-15-13-39(5)14-16-41/h7-12,19,22H,6,13-18,20-21H2,1-5H3,(H2,35,36,44)/t22-/m0/s1
InChIKeyYVBKBFFDAJNLBJ-QFIPXVFZSA-N
XLogP3.79
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea (CID 71666281) 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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is CCN1CC(C)(C)Oc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)nc4)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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea?
The InChIKey is YVBKBFFDAJNLBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H43N9O4/c1-6-40-21-33(3,4)46-29-27(30(40)43)28(37-31(38-29)42-17-18-45-20-22(42)2)23-7-9-24(10-8-23)35-32(44)36-25-11-12-26(34-19-25)41-15-13-39(5)14-16-41/h7-12,19,22H,6,13-18,20-21H2,1-5H3,(H2,35,36,44)/t22-/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-[6-(4-methylpiperazin-1-yl)-3-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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea has a molecular weight of 629.77 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 71666281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).