2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine

C25H38ClN7O4S — CID 151369321

IUPAC2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c(CC=CN)cc1Nc1ncc(Cl)c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C25H38ClN7O4S/c1-31(2)13-14-32(3)22-16-23(36-4)21(15-18(22)7-6-10-27)29-25-28-17-20(26)24(30-25)37-19-8-11-33(12-9-19)38(5,34)35/h6,10,15-17,19H,7-9,11-14,27H2,1-5H3,(H,28,29,30)
InChIKeyOQCFKXLSDMNLPV-UHFFFAOYSA-N
MW568.14 g/mol
LogP2.70
Rot. Bonds12

About 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine

2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine (PubChem CID 151369321) has the molecular formula C25H38ClN7O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine
PubChem CID151369321
Molecular FormulaC25H38ClN7O4S
Molecular Weight568.14 g/mol
Exact Mass567.24
IUPAC Name2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)c(CC=CN)cc1Nc1ncc(Cl)c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C25H38ClN7O4S/c1-31(2)13-14-32(3)22-16-23(36-4)21(15-18(22)7-6-10-27)29-25-28-17-20(26)24(30-25)37-19-8-11-33(12-9-19)38(5,34)35/h6,10,15-17,19H,7-9,11-14,27H2,1-5H3,(H,28,29,30)
InChIKeyOQCFKXLSDMNLPV-UHFFFAOYSA-N
XLogP2.70
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464534
N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 144945516
N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
CID 126618254
N-[5-[[5-chloro-4-[2-[cyclopropyl(methyl)sulfamoyl]anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171344283
N-[5-[[5-chloro-4-[(1-ethylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455009
2-[5-[[5-chloro-4-[3-chloro-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171771841
6-chloro-4-methoxy-3-(1-methylsulfonylpiperidin-4-yl)oxypyridazine
CID 146636294
N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455006
N-[5-[[4-[(1-acetylazetidin-3-yl)methoxy]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[[1-(2-fluoroethyl)azetidin-3-yl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-[(1-methylsulfonylazetidin-3-yl)methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 158923841
N-[5-[[5-chloro-4-[2-(methanesulfonamido)-3,4-dimethylanilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455003
2-[5-[[5-chloro-4-[3-ethyl-2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171771859
N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 174239902

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine (CID 151369321) is 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c(CC=CN)cc1Nc1ncc(Cl)c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine?
The InChIKey is OQCFKXLSDMNLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN7O4S/c1-31(2)13-14-32(3)22-16-23(36-4)21(15-18(22)7-6-10-27)29-25-28-17-20(26)24(30-25)37-19-8-11-33(12-9-19)38(5,34)35/h6,10,15-17,19H,7-9,11-14,27H2,1-5H3,(H,28,29,30).
What are the key properties of 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine?
2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine has a molecular weight of 568.14 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-2-enyl)-4-N-[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 151369321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).