8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol

C25H32N6O3 — CID 174297091

IUPAC8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol
SMILESCCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(O)C(C)(C)O2
InChIInChI=1S/C25H32N6O3/c1-5-33-20-12-16(17-13-27-30(4)15-17)10-11-19(20)28-24-26-14-21-22(29-24)31(18-8-6-7-9-18)23(32)25(2,3)34-21/h10-15,18,23,32H,5-9H2,1-4H3,(H,26,28,29)
InChIKeyZSSYIWLJHGAZOP-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.26
Rot. Bonds6

About 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol

8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol (PubChem CID 174297091) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol.

Molecular Properties

Compound Name8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol
PubChem CID174297091
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol
SMILESCCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(O)C(C)(C)O2
InChIInChI=1S/C25H32N6O3/c1-5-33-20-12-16(17-13-27-30(4)15-17)10-11-19(20)28-24-26-14-21-22(29-24)31(18-8-6-7-9-18)23(32)25(2,3)34-21/h10-15,18,23,32H,5-9H2,1-4H3,(H,26,28,29)
InChIKeyZSSYIWLJHGAZOP-UHFFFAOYSA-N
XLogP4.26
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297256
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]-propylamino]ethanesulfinate
CID 122450916
8-cyclopentyl-6,6-dimethyl-2-(4-piperidin-1-yl-2-propan-2-yloxyanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 174297289
2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297087
2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-N-(3-methylbutyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90001440
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
8-cyclopentyl-7-ethyl-2-(2-methoxyanilino)-5-methyl-6,7-dihydropteridin-6-ol
CID 174310496
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
2-[[2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]pyrido[3,4-d]pyrimidin-8-yl]amino]propanoic acid
CID 90004661
8-N-(3-methoxy-2,2-dimethylpropyl)-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386983

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol?
The IUPAC name of 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol (CID 174297091) is 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol.
What is the SMILES notation for 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol?
The canonical SMILES for 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol is CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2c(n1)N(C1CCCC1)C(O)C(C)(C)O2.
What is the InChIKey of 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol?
The InChIKey is ZSSYIWLJHGAZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-5-33-20-12-16(17-13-27-30(4)15-17)10-11-19(20)28-24-26-14-21-22(29-24)31(18-8-6-7-9-18)23(32)25(2,3)34-21/h10-15,18,23,32H,5-9H2,1-4H3,(H,26,28,29).
What are the key properties of 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol?
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol has a molecular weight of 464.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethyl-7H-pyrimido[5,4-b][1,4]oxazin-7-ol is sourced from PubChem (CID 174297091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).