3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C29H27N7O2 — CID 118165975

IUPAC3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(CCO)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H27N7O2/c1-18-7-6-8-20-13-24(36(29(38)25(18)20)22-9-4-3-5-10-22)19(2)34-28-26-23(15-30-27(26)31-17-32-28)21-14-33-35(16-21)11-12-37/h3-10,13-17,19,37H,11-12H2,1-2H3,(H2,30,31,32,34)/t19-/m0/s1
InChIKeyMPDMIJGGHVBSRL-IBGZPJMESA-N
MW505.58 g/mol
LogP4.60
Rot. Bonds7

About 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 118165975) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID118165975
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Name3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(CCO)c5)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C29H27N7O2/c1-18-7-6-8-20-13-24(36(29(38)25(18)20)22-9-4-3-5-10-22)19(2)34-28-26-23(15-30-27(26)31-17-32-28)21-14-33-35(16-21)11-12-37/h3-10,13-17,19,37H,11-12H2,1-2H3,(H2,30,31,32,34)/t19-/m0/s1
InChIKeyMPDMIJGGHVBSRL-IBGZPJMESA-N
XLogP4.60
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
4-[1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 123438734
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
CID 155756874
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043991
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 118165975) is 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(CCO)c5)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is MPDMIJGGHVBSRL-IBGZPJMESA-N. The full InChI is InChI=1S/C29H27N7O2/c1-18-7-6-8-20-13-24(36(29(38)25(18)20)22-9-4-3-5-10-22)19(2)34-28-26-23(15-30-27(26)31-17-32-28)21-14-33-35(16-21)11-12-37/h3-10,13-17,19,37H,11-12H2,1-2H3,(H2,30,31,32,34)/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 505.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 118165975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).