N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide

C22H28ClN5O2S — CID 170953533

IUPACN-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide
SMILESC/C(Cl)=C\c1cnc(Nc2ccc(SNCCO)cc2C)nc1N(C=O)C1CCCC1
InChIInChI=1S/C22H28ClN5O2S/c1-15-11-19(31-25-9-10-29)7-8-20(15)26-22-24-13-17(12-16(2)23)21(27-22)28(14-30)18-5-3-4-6-18/h7-8,11-14,18,25,29H,3-6,9-10H2,1-2H3,(H,24,26,27)/b16-12+
InChIKeyCJXIPWWUYMZQHC-FOWTUZBSSA-N
MW462.02 g/mol
LogP4.62
Rot. Bonds10

About N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide

N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide (PubChem CID 170953533) has the molecular formula C22H28ClN5O2S and a molecular weight of 462.02 g/mol. Its IUPAC name is N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide.

Molecular Properties

Compound NameN-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide
PubChem CID170953533
Molecular FormulaC22H28ClN5O2S
Molecular Weight462.02 g/mol
Exact Mass461.17
IUPAC NameN-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide
SMILESC/C(Cl)=C\c1cnc(Nc2ccc(SNCCO)cc2C)nc1N(C=O)C1CCCC1
InChIInChI=1S/C22H28ClN5O2S/c1-15-11-19(31-25-9-10-29)7-8-20(15)26-22-24-13-17(12-16(2)23)21(27-22)28(14-30)18-5-3-4-6-18/h7-8,11-14,18,25,29H,3-6,9-10H2,1-2H3,(H,24,26,27)/b16-12+
InChIKeyCJXIPWWUYMZQHC-FOWTUZBSSA-N
XLogP4.62
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-6-(difluoromethyl)-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952228
N-[5-[(E)-2-chloroprop-1-enyl]-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrimidin-4-yl]-N-(3-hydroxy-3-methylbutan-2-yl)formamide
CID 170953861
N-[2-(4-benzylsulfanyl-2-methylanilino)-5-[(Z)-prop-1-enyl]pyrimidin-4-yl]-N-spiro[2.4]heptan-7-ylformamide
CID 166118268
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177338710
N-[2-chloro-5-[(N,2,6-trimethylanilino)methyl]pyrimidin-4-yl]-N-cyclohexylformamide
CID 142419501
ethane;6-(1-fluoroethyl)-8-(2-hydroxycyclopentyl)-2-[2-methyl-4-(methylaminosulfanyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170952400
6-[cyclohexyl(cyclopropylmethyl)amino]-N-[4-(2-methoxyethylamino)sulfanyl-2-methylphenyl]pyrimidine-4-carboxamide
CID 143759110
2-[[4-[(5-cyclobutylpyrimidin-2-yl)amino]phenyl]sulfanylamino]ethanol;N-iodo-1-methylcyclopropan-1-amine
CID 171087637
2-[[5-bromo-2-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylamino]sulfanyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 170953198
7'-(3-hydroxycyclohexyl)-2'-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 170951782
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide?
The IUPAC name of N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide (CID 170953533) is N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide.
What is the SMILES notation for N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide?
The canonical SMILES for N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide is C/C(Cl)=C\c1cnc(Nc2ccc(SNCCO)cc2C)nc1N(C=O)C1CCCC1.
What is the InChIKey of N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide?
The InChIKey is CJXIPWWUYMZQHC-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H28ClN5O2S/c1-15-11-19(31-25-9-10-29)7-8-20(15)26-22-24-13-17(12-16(2)23)21(27-22)28(14-30)18-5-3-4-6-18/h7-8,11-14,18,25,29H,3-6,9-10H2,1-2H3,(H,24,26,27)/b16-12+.
What are the key properties of N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide?
N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide has a molecular weight of 462.02 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-chloroprop-1-enyl]-2-[4-(2-hydroxyethylamino)sulfanyl-2-methylanilino]pyrimidin-4-yl]-N-cyclopentylformamide is sourced from PubChem (CID 170953533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).