N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide

C21H24N6O3S — CID 139577521

IUPACN-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)C(N)C1CCCN(c2ncnc3ccc(NC(=O)c4ccccn4)cc23)C1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)19(22)14-5-4-10-27(12-14)20-16-11-15(7-8-17(16)24-13-25-20)26-21(28)18-6-2-3-9-23-18/h2-3,6-9,11,13-14,19H,4-5,10,12,22H2,1H3,(H,26,28)
InChIKeyMMLOCGKLNODCDF-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.82
Rot. Bonds5

About N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide

N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide (PubChem CID 139577521) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide
PubChem CID139577521
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)C(N)C1CCCN(c2ncnc3ccc(NC(=O)c4ccccn4)cc23)C1
InChIInChI=1S/C21H24N6O3S/c1-31(29,30)19(22)14-5-4-10-27(12-14)20-16-11-15(7-8-17(16)24-13-25-20)26-21(28)18-6-2-3-9-23-18/h2-3,6-9,11,13-14,19H,4-5,10,12,22H2,1H3,(H,26,28)
InChIKeyMMLOCGKLNODCDF-UHFFFAOYSA-N
XLogP1.82
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R)-1-quinazolin-4-ylpiperidin-3-yl]methanesulfonamide
CID 36834296
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903
N-[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanesulfonamide
CID 142582682
2-chloro-N-(4-pyrrolidin-1-ylquinazolin-7-yl)benzamide
CID 53137404
N-(1-quinazolin-4-ylpiperidin-3-yl)propane-2-sulfonamide
CID 175650317
N-methyl-1-(1-quinazolin-4-ylpiperidin-3-yl)ethanamine
CID 63854555
4-(3-chloropiperidin-1-yl)quinazoline
CID 55184238
5-chloro-2-methoxy-N-(4-pyrrolidin-1-ylquinazolin-6-yl)benzamide
CID 53140541
2-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylquinazolin-6-yl)acetamide
CID 53140564
(3S)-1-quinazolin-4-ylpiperidine-3-carboxamide
CID 94184844
1-(6-chloroquinazolin-4-yl)-N-methylsulfanylpiperidin-3-amine
CID 142582714
N-(1-quinazolin-4-ylpiperidin-3-yl)cyclopropanesulfonamide
CID 154829981

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide (CID 139577521) is N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide is CS(=O)(=O)C(N)C1CCCN(c2ncnc3ccc(NC(=O)c4ccccn4)cc23)C1.
What is the InChIKey of N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide?
The InChIKey is MMLOCGKLNODCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-31(29,30)19(22)14-5-4-10-27(12-14)20-16-11-15(7-8-17(16)24-13-25-20)26-21(28)18-6-2-3-9-23-18/h2-3,6-9,11,13-14,19H,4-5,10,12,22H2,1H3,(H,26,28).
What are the key properties of N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide?
N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[amino(methylsulfonyl)methyl]piperidin-1-yl]quinazolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139577521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).