7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one

C37H44ClN5O2 — CID 145195046

IUPAC7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one
SMILESCc1cccc([C@@H](CO)N2CCC3CC=C(c4nc(Nc5ccc(C6CCN(C(C)C)CC6)cc5Cl)ncc4C)C=C3C2=O)c1
InChIInChI=1S/C37H44ClN5O2/c1-23(2)42-15-12-26(13-16-42)28-10-11-33(32(38)20-28)40-37-39-21-25(4)35(41-37)30-9-8-27-14-17-43(36(45)31(27)19-30)34(22-44)29-7-5-6-24(3)18-29/h5-7,9-11,18-21,23,26-27,34,44H,8,12-17,22H2,1-4H3,(H,39,40,41)/t27?,34-/m1/s1
InChIKeyLAKTUZRZXZSMBW-HLJBDYOOSA-N
MW626.25 g/mol
LogP7.37
Rot. Bonds8

About 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one

7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one (PubChem CID 145195046) has the molecular formula C37H44ClN5O2 and a molecular weight of 626.25 g/mol. Its IUPAC name is 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one
PubChem CID145195046
Molecular FormulaC37H44ClN5O2
Molecular Weight626.25 g/mol
Exact Mass625.32
IUPAC Name7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one
SMILESCc1cccc([C@@H](CO)N2CCC3CC=C(c4nc(Nc5ccc(C6CCN(C(C)C)CC6)cc5Cl)ncc4C)C=C3C2=O)c1
InChIInChI=1S/C37H44ClN5O2/c1-23(2)42-15-12-26(13-16-42)28-10-11-33(32(38)20-28)40-37-39-21-25(4)35(41-37)30-9-8-27-14-17-43(36(45)31(27)19-30)34(22-44)29-7-5-6-24(3)18-29/h5-7,9-11,18-21,23,26-27,34,44H,8,12-17,22H2,1-4H3,(H,39,40,41)/t27?,34-/m1/s1
InChIKeyLAKTUZRZXZSMBW-HLJBDYOOSA-N
XLogP7.37
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(2-chloro-4-piperidin-4-ylanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610654
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610670
7-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-2-[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610646
2-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 134610704
7-[2-(4-fluoro-2-methylanilino)-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195069
5-[(2,6-dichloro-3-methoxy-5-methylphenyl)methoxy]-N-[2-methoxy-4-(1-propan-2-ylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 90164024
2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195064
4-[4-[[5-chloro-4-[2-(3,3-dimethyl-2-oxo-1H-indol-4-yl)ethyl]pyrimidin-2-yl]amino]-3-methylphenyl]-N,N-dimethylpiperidine-1-carboxamide
CID 159984264
(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 156898461
7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155054939
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 129077901
(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137495674

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one?
The IUPAC name of 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one (CID 145195046) is 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one.
What is the SMILES notation for 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one?
The canonical SMILES for 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one is Cc1cccc([C@@H](CO)N2CCC3CC=C(c4nc(Nc5ccc(C6CCN(C(C)C)CC6)cc5Cl)ncc4C)C=C3C2=O)c1.
What is the InChIKey of 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one?
The InChIKey is LAKTUZRZXZSMBW-HLJBDYOOSA-N. The full InChI is InChI=1S/C37H44ClN5O2/c1-23(2)42-15-12-26(13-16-42)28-10-11-33(32(38)20-28)40-37-39-21-25(4)35(41-37)30-9-8-27-14-17-43(36(45)31(27)19-30)34(22-44)29-7-5-6-24(3)18-29/h5-7,9-11,18-21,23,26-27,34,44H,8,12-17,22H2,1-4H3,(H,39,40,41)/t27?,34-/m1/s1.
What are the key properties of 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one?
7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one has a molecular weight of 626.25 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-chloro-4-(1-propan-2-ylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3,4,4a,5-tetrahydroisoquinolin-1-one is sourced from PubChem (CID 145195046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).