N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide

C24H25N5OS — CID 130329800

IUPACN-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCCCC2)cc1NS(=O)c1ccccc1
InChIInChI=1S/C24H25N5OS/c1-18-22(24(27-17-26-18)29-13-7-4-8-14-29)12-11-20-15-23(19(2)25-16-20)28-31(30)21-9-5-3-6-10-21/h3,5-6,9-10,15-17,28H,4,7-8,13-14H2,1-2H3
InChIKeyBVFBWYRTQMFTGB-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.01
Rot. Bonds4

About N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide

N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide (PubChem CID 130329800) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
PubChem CID130329800
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
SMILESCc1ncc(C#Cc2c(C)ncnc2N2CCCCC2)cc1NS(=O)c1ccccc1
InChIInChI=1S/C24H25N5OS/c1-18-22(24(27-17-26-18)29-13-7-4-8-14-29)12-11-20-15-23(19(2)25-16-20)28-31(30)21-9-5-3-6-10-21/h3,5-6,9-10,15-17,28H,4,7-8,13-14H2,1-2H3
InChIKeyBVFBWYRTQMFTGB-UHFFFAOYSA-N
XLogP4.01
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide
CID 130329650
2,5-dimethyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-3-sulfinamide
CID 130329881
4-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 71232968
5-methyl-N-[2-methyl-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]thiophene-2-sulfonamide
CID 71233006
N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]-2-methylbenzenesulfonamide
CID 71233011
2-methyl-N-[(2-methyl-1,5-dihydropyrazol-4-yl)sulfanyl]-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]pyridin-3-amine
CID 130329855
4-(azepan-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 915603
4-[2-(1,4-diazepan-1-yl)-4-pyridinyl]-N-(2-methyl-3-pyridinyl)benzenesulfinamide
CID 129173722
5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-N-phenylsulfanylpyridin-3-amine
CID 130329678
1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide
CID 156739155
N-[2-chloro-5-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfinamide
CID 143915364
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The IUPAC name of N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide (CID 130329800) is N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide.
What is the SMILES notation for N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The canonical SMILES for N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide is Cc1ncc(C#Cc2c(C)ncnc2N2CCCCC2)cc1NS(=O)c1ccccc1.
What is the InChIKey of N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
The InChIKey is BVFBWYRTQMFTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-18-22(24(27-17-26-18)29-13-7-4-8-14-29)12-11-20-15-23(19(2)25-16-20)28-31(30)21-9-5-3-6-10-21/h3,5-6,9-10,15-17,28H,4,7-8,13-14H2,1-2H3.
What are the key properties of N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide?
N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide has a molecular weight of 431.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-(4-methyl-6-piperidin-1-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfinamide is sourced from PubChem (CID 130329800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).