2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C32H29FN6O3 — CID 139529694

IUPAC2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIInChI=1S/C32H29FN6O3/c1-17(41)38-10-7-19(8-11-38)26-15-23-29(36-32(34)37-30(23)35-26)22-3-2-4-27(24(22)16-40)39-12-9-20-13-21(18-5-6-18)14-25(33)28(20)31(39)42/h2-4,7,9,12-15,18,40H,5-6,8,10-11,16H2,1H3,(H3,34,35,36,37)
InChIKeyPPWJBMKECLBAGU-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.66
Rot. Bonds5

About 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529694) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
PubChem CID139529694
Molecular FormulaC32H29FN6O3
Molecular Weight564.62 g/mol
Exact Mass564.23
IUPAC Name2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
SMILESCC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1
InChIInChI=1S/C32H29FN6O3/c1-17(41)38-10-7-19(8-11-38)26-15-23-29(36-32(34)37-30(23)35-26)22-3-2-4-27(24(22)16-40)39-12-9-20-13-21(18-5-6-18)14-25(33)28(20)31(39)42/h2-4,7,9,12-15,18,40H,5-6,8,10-11,16H2,1H3,(H3,34,35,36,37)
InChIKeyPPWJBMKECLBAGU-UHFFFAOYSA-N
XLogP4.66
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one with MolForge

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Related Compounds

2-[3-[2-amino-6-[1-(4-methylpiperazine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529657
2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529639
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 118729191
2-[3-[2-amino-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529644
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
CID 136961398
2-[3-(2-amino-8-pyridin-3-yl-7H-purin-6-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529621
2-[3-(6-amino-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 139529650
2-[3-[6-amino-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 161435782
4-[[4-amino-6-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1,3,5-triazin-2-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 159418434
2-[3-[4-amino-6-[[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 158947171
2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 159454128
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
CID 121362033

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The IUPAC name of 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529694) is 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The canonical SMILES for 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CC(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)CC1.
What is the InChIKey of 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
The InChIKey is PPWJBMKECLBAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-17(41)38-10-7-19(8-11-38)26-15-23-29(36-32(34)37-30(23)35-26)22-3-2-4-27(24(22)16-40)39-12-9-20-13-21(18-5-6-18)14-25(33)28(20)31(39)42/h2-4,7,9,12-15,18,40H,5-6,8,10-11,16H2,1H3,(H3,34,35,36,37).
What are the key properties of 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?
2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 564.62 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).