N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H31N7O3S — CID 4249964

IUPACN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc12
InChIInChI=1S/C29H31N7O3S/c1-20-16-27(34-12-14-35(15-13-34)29-30-10-5-11-31-29)33-25-9-8-23(18-24(20)25)32-28(37)26-17-21-6-3-4-7-22(21)19-36(26)40(2,38)39/h3-11,16,18,26H,12-15,17,19H2,1-2H3,(H,32,37)
InChIKeyLGMZMGMTVIMXFS-UHFFFAOYSA-N
MW557.68 g/mol
LogP2.98
Rot. Bonds5

About N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4249964) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4249964
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc12
InChIInChI=1S/C29H31N7O3S/c1-20-16-27(34-12-14-35(15-13-34)29-30-10-5-11-31-29)33-25-9-8-23(18-24(20)25)32-28(37)26-17-21-6-3-4-7-22(21)19-36(26)40(2,38)39/h3-11,16,18,26H,12-15,17,19H2,1-2H3,(H,32,37)
InChIKeyLGMZMGMTVIMXFS-UHFFFAOYSA-N
XLogP2.98
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
CID 155289199
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]acetamide
CID 51030833
5-Phenyl-4-(pyridin-2-ylmethylamino)-2-[5-(sulfamoylamino)-3-pyridinyl]quinazoline
CID 51030834
[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
CID 53249003
5-[5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-2-carboxamide
CID 68204942
(3R)-1,3-dimethyl-4-propan-2-yl-6-[(4-quinolin-5-ylpyrimidin-2-yl)amino]-3H-quinoxalin-2-one
CID 162652686
(3R)-6-[(4-isoquinolin-5-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
CID 162655693
1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinazolin-5-ylbutan-1-one
CID 162659429
(3R)-1,3-dimethyl-4-propan-2-yl-6-[(4-quinolin-4-ylpyrimidin-2-yl)amino]-3H-quinoxalin-2-one
CID 162659775
(3R)-6-[(4-isoquinolin-4-yl-5-methylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
CID 162677447
5-methyl-2-[(7-methylquinolin-6-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
CID 164903285

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4249964) is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)C3Cc4ccccc4CN3S(C)(=O)=O)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LGMZMGMTVIMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S/c1-20-16-27(34-12-14-35(15-13-34)29-30-10-5-11-31-29)33-25-9-8-23(18-24(20)25)32-28(37)26-17-21-6-3-4-7-22(21)19-36(26)40(2,38)39/h3-11,16,18,26H,12-15,17,19H2,1-2H3,(H,32,37).
What are the key properties of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4249964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).