4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C33H32FN7O3 — CID 164616684

IUPAC4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C33H32FN7O3/c1-33(2,43)19-40-16-22(15-36-40)30-37-27-9-6-21(26-17-39(3)32(42)29-24(26)10-11-35-29)14-25(27)31(38-30)41-12-13-44-18-28(41)20-4-7-23(34)8-5-20/h4-11,14-17,28,35,43H,12-13,18-19H2,1-3H3/t28-/m1/s1
InChIKeyNWBXSSAAUAOJIK-MUUNZHRXSA-N
MW593.66 g/mol
LogP4.83
Rot. Bonds6

About 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 164616684) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID164616684
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O
InChIInChI=1S/C33H32FN7O3/c1-33(2,43)19-40-16-22(15-36-40)30-37-27-9-6-21(26-17-39(3)32(42)29-24(26)10-11-35-29)14-25(27)31(38-30)41-12-13-44-18-28(41)20-4-7-23(34)8-5-20/h4-11,14-17,28,35,43H,12-13,18-19H2,1-3H3/t28-/m1/s1
InChIKeyNWBXSSAAUAOJIK-MUUNZHRXSA-N
XLogP4.83
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 164616684) is 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is NWBXSSAAUAOJIK-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-33(2,43)19-40-16-22(15-36-40)30-37-27-9-6-21(26-17-39(3)32(42)29-24(26)10-11-35-29)14-25(27)31(38-30)41-12-13-44-18-28(41)20-4-7-23(34)8-5-20/h4-11,14-17,28,35,43H,12-13,18-19H2,1-3H3/t28-/m1/s1.
What are the key properties of 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 593.66 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-(4-fluorophenyl)morpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 164616684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).