2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C24H31Cl2N9O2S — CID 166728117

IUPAC2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)C3)n2)CC1
InChIInChI=1S/C24H31Cl2N9O2S/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-12-16(2)31-32-22)29-24(30-23)27-18-6-7-35(15-18)38(36,37)20-5-4-17(25)13-19(20)26/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,27,28,29,30,31,32)/t18-/m0/s1
InChIKeyHRZSCNVPAJSADP-SFHVURJKSA-N
MW580.55 g/mol
LogP3.58
Rot. Bonds8

About 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 166728117) has the molecular formula C24H31Cl2N9O2S and a molecular weight of 580.55 g/mol. Its IUPAC name is 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID166728117
Molecular FormulaC24H31Cl2N9O2S
Molecular Weight580.55 g/mol
Exact Mass579.17
IUPAC Name2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)C3)n2)CC1
InChIInChI=1S/C24H31Cl2N9O2S/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-12-16(2)31-32-22)29-24(30-23)27-18-6-7-35(15-18)38(36,37)20-5-4-17(25)13-19(20)26/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,27,28,29,30,31,32)/t18-/m0/s1
InChIKeyHRZSCNVPAJSADP-SFHVURJKSA-N
XLogP3.58
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

(4-chloro-2,6-difluorophenyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166625871
(2,6-dichloro-5-fluoro-3-pyridinyl)-[(3S)-3-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 166728116
2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 166633545
3-[(1S,5R)-3-[[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146646458
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406
N-cyclohexyl-4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-amine
CID 53049012
4-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-6-methylpyrimidin-2-amine
CID 122351198
6-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-methylpyrimidin-4-amine
CID 122351859
6-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-pyridin-2-ylpyrimidin-4-amine
CID 122350055
[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 134374890
1-ethyl-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 6469732
N-(3-chloro-4-fluorophenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870917

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 166728117) is 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(S(=O)(=O)c4ccc(Cl)cc4Cl)C3)n2)CC1.
What is the InChIKey of 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is HRZSCNVPAJSADP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31Cl2N9O2S/c1-3-33-8-10-34(11-9-33)23-14-21(28-22-12-16(2)31-32-22)29-24(30-23)27-18-6-7-35(15-18)38(36,37)20-5-4-17(25)13-19(20)26/h4-5,12-14,18H,3,6-11,15H2,1-2H3,(H3,27,28,29,30,31,32)/t18-/m0/s1.
What are the key properties of 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 580.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3S)-1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]-6-(4-ethylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).