5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine

C32H46ClN7O2S — CID 126747147

IUPAC5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCCN(CC)C1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)CC(C)C)n3)cc2C)CC1
InChIInChI=1S/C32H46ClN7O2S/c1-7-40(8-2)23-11-9-22(10-12-23)25-16-29(42-24-13-14-24)27(15-21(25)5)36-32-34-17-26(33)30(37-32)35-28-18-39(6)38-31(28)43(41)19-20(3)4/h15-18,20,22-24H,7-14,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyXEBKVVPKSJRRMX-UHFFFAOYSA-N
MW628.29 g/mol
LogP7.33
Rot. Bonds13

About 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine (PubChem CID 126747147) has the molecular formula C32H46ClN7O2S and a molecular weight of 628.29 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine
PubChem CID126747147
Molecular FormulaC32H46ClN7O2S
Molecular Weight628.29 g/mol
Exact Mass627.31
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine
SMILESCCN(CC)C1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)CC(C)C)n3)cc2C)CC1
InChIInChI=1S/C32H46ClN7O2S/c1-7-40(8-2)23-11-9-22(10-12-23)25-16-29(42-24-13-14-24)27(15-21(25)5)36-32-34-17-26(33)30(37-32)35-28-18-39(6)38-31(28)43(41)19-20(3)4/h15-18,20,22-24H,7-14,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyXEBKVVPKSJRRMX-UHFFFAOYSA-N
XLogP7.33
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.29
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[methyl(propan-2-yl)amino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 144966569
5-chloro-2-N-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747211
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(dimethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549508
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(1,3-dimethylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549905
5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-[4-[2-(methylamino)ethylamino]cyclohexyl]phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747256
5-chloro-2-N-[5-methyl-4-[4-(propan-2-ylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 144966485
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 126746936
N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]cyclopropanecarboxamide
CID 118549544
5-chloro-2-N-[2-(cyclopropylmethoxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 144966557
5-chloro-2-N-[2-cyclopropyloxy-4-[2-(methoxymethyl)-1-methylpiperidin-4-yl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 118549988
5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trifluoromethoxy)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 144966576
5-chloro-2-N-[2-cyclopropyloxy-4-(1-ethylpiperidin-2-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 151416870

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine (CID 126747147) is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine is CCN(CC)C1CCC(c2cc(OC3CC3)c(Nc3ncc(Cl)c(Nc4cn(C)nc4S(=O)CC(C)C)n3)cc2C)CC1.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
The InChIKey is XEBKVVPKSJRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN7O2S/c1-7-40(8-2)23-11-9-22(10-12-23)25-16-29(42-24-13-14-24)27(15-21(25)5)36-32-34-17-26(33)30(37-32)35-28-18-39(6)38-31(28)43(41)19-20(3)4/h15-18,20,22-24H,7-14,19H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine has a molecular weight of 628.29 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-(diethylamino)cyclohexyl]-5-methylphenyl]-4-N-[1-methyl-3-(2-methylpropylsulfinyl)pyrazol-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126747147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).