4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine

C24H31N7O2S — CID 70693806

IUPAC4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C24H31N7O2S/c1-31-10-8-16(9-11-31)15-25-21-14-22(26-23-13-20(29-30-23)17-6-7-17)28-24(27-21)18-4-3-5-19(12-18)34(2,32)33/h3-5,12-14,16-17H,6-11,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyMSVJWTXNMZSJHD-UHFFFAOYSA-N
MW481.63 g/mol
LogP3.64
Rot. Bonds8

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine (PubChem CID 70693806) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
PubChem CID70693806
Molecular FormulaC24H31N7O2S
Molecular Weight481.63 g/mol
Exact Mass481.23
IUPAC Name4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine
SMILESCN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C)(=O)=O)c3)n2)CC1
InChIInChI=1S/C24H31N7O2S/c1-31-10-8-16(9-11-31)15-25-21-14-22(26-23-13-20(29-30-23)17-6-7-17)28-24(27-21)18-4-3-5-19(12-18)34(2,32)33/h3-5,12-14,16-17H,6-11,15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyMSVJWTXNMZSJHD-UHFFFAOYSA-N
XLogP3.64
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.63
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(phenylsulfanyl)pyrimidin-4-amine
CID 138376543
5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
CID 44476514
N-[6-(2-Aminoethyl)-5,7-dimethyl-3-(phenylsulfonyl)pyrazolo[1,5-A]pyrimidin-2-YL]-N-methylamine
CID 46189980
US8618114, 1.2.22(10).HCl
CID 46190034
4-(benzenesulfonyl)-N,8,11-trimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-5-amine
CID 70245924
10-(Benzenesulfonyl)-7-methyl-11-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 46867654
3-(benzenesulfonyl)-6-[2-(dimethylamino)ethyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 46190041
3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide
CID 50943292
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 53357593
N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56659759
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
CID 56659825
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676977

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine (CID 70693806) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine is CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C)(=O)=O)c3)n2)CC1.
What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
The InChIKey is MSVJWTXNMZSJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-31-10-8-16(9-11-31)15-25-21-14-22(26-23-13-20(29-30-23)17-6-7-17)28-24(27-21)18-4-3-5-19(12-18)34(2,32)33/h3-5,12-14,16-17H,6-11,15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine?
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine has a molecular weight of 481.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[(1-methylpiperidin-4-yl)methyl]-2-(3-methylsulfonylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 70693806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).