N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide

C24H21ClN6O3S — CID 171501220

IUPACN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C24H21ClN6O3S/c1-35(33,34)23-20(3-2-8-27-23)31(24(32)17-11-28-22(29-12-17)15-6-7-15)13-14-4-5-16-10-18(25)21(26)30-19(16)9-14/h2-5,8-12,15H,6-7,13H2,1H3,(H2,26,30)
InChIKeySQDUEZKHFNUBEV-UHFFFAOYSA-N
MW508.99 g/mol
LogP3.78
Rot. Bonds6

About N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide

N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide (PubChem CID 171501220) has the molecular formula C24H21ClN6O3S and a molecular weight of 508.99 g/mol. Its IUPAC name is N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide
PubChem CID171501220
Molecular FormulaC24H21ClN6O3S
Molecular Weight508.99 g/mol
Exact Mass508.11
IUPAC NameN-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C24H21ClN6O3S/c1-35(33,34)23-20(3-2-8-27-23)31(24(32)17-11-28-22(29-12-17)15-6-7-15)13-14-4-5-16-10-18(25)21(26)30-19(16)9-14/h2-5,8-12,15H,6-7,13H2,1H3,(H2,26,30)
InChIKeySQDUEZKHFNUBEV-UHFFFAOYSA-N
XLogP3.78
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide (CID 171501220) is N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(Cl)c(N)nc2c1)C(=O)c1cnc(C2CC2)nc1.
What is the InChIKey of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide?
The InChIKey is SQDUEZKHFNUBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O3S/c1-35(33,34)23-20(3-2-8-27-23)31(24(32)17-11-28-22(29-12-17)15-6-7-15)13-14-4-5-16-10-18(25)21(26)30-19(16)9-14/h2-5,8-12,15H,6-7,13H2,1H3,(H2,26,30).
What are the key properties of N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide?
N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-cyclopropyl-N-(2-methylsulfonyl-3-pyridinyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171501220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).