5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine

C32H49ClN8O3S — CID 126747294

IUPAC5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine
SMILESC=CN(C)/N=C(\CNc1nc(Nc2cc(C)c(C3CCC(NCCN(C)C)CC3)cc2OC2CC2)ncc1Cl)S(=O)(=O)C(C)C
InChIInChI=1S/C32H49ClN8O3S/c1-8-41(7)39-30(45(42,43)21(2)3)20-35-31-27(33)19-36-32(38-31)37-28-17-22(4)26(18-29(28)44-25-13-14-25)23-9-11-24(12-10-23)34-15-16-40(5)6/h8,17-19,21,23-25,34H,1,9-16,20H2,2-7H3,(H2,35,36,37,38)/b39-30+
InChIKeyFCNVCZKQRIULPW-DGTMVHHHSA-N
MW661.32 g/mol
LogP5.52
Rot. Bonds15

About 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine (PubChem CID 126747294) has the molecular formula C32H49ClN8O3S and a molecular weight of 661.32 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine
PubChem CID126747294
Molecular FormulaC32H49ClN8O3S
Molecular Weight661.32 g/mol
Exact Mass660.33
IUPAC Name5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine
SMILESC=CN(C)/N=C(\CNc1nc(Nc2cc(C)c(C3CCC(NCCN(C)C)CC3)cc2OC2CC2)ncc1Cl)S(=O)(=O)C(C)C
InChIInChI=1S/C32H49ClN8O3S/c1-8-41(7)39-30(45(42,43)21(2)3)20-35-31-27(33)19-36-32(38-31)37-28-17-22(4)26(18-29(28)44-25-13-14-25)23-9-11-24(12-10-23)34-15-16-40(5)6/h8,17-19,21,23-25,34H,1,9-16,20H2,2-7H3,(H2,35,36,37,38)/b39-30+
InChIKeyFCNVCZKQRIULPW-DGTMVHHHSA-N
XLogP5.52
TPSA124.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.32
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[2-cyclopropyloxy-4-[4-(dimethylamino)cyclohexyl]-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 118549508
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-[4-[4-(cyclopropylamino)cyclohexyl]-2-cyclopropyloxy-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfinylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 126747211
2-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclobutyloxy-2-methylphenyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 118549546
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-(2-cyclopropyloxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;1-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2-(dimethylamino)acetic acid
CID 159245600
(E)-2-N-[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)anilino]pyrimidin-4-yl]-1-N-methyl-3-propan-2-ylsulfonylprop-1-ene-1,2,3-triamine
CID 170133588
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
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-[5-methyl-4-[4-(methylamino)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;formaldehyde;2-methylpropane
CID 143694718
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-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine (CID 126747294) is 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine is C=CN(C)/N=C(\CNc1nc(Nc2cc(C)c(C3CCC(NCCN(C)C)CC3)cc2OC2CC2)ncc1Cl)S(=O)(=O)C(C)C.
What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine?
The InChIKey is FCNVCZKQRIULPW-DGTMVHHHSA-N. The full InChI is InChI=1S/C32H49ClN8O3S/c1-8-41(7)39-30(45(42,43)21(2)3)20-35-31-27(33)19-36-32(38-31)37-28-17-22(4)26(18-29(28)44-25-13-14-25)23-9-11-24(12-10-23)34-15-16-40(5)6/h8,17-19,21,23-25,34H,1,9-16,20H2,2-7H3,(H2,35,36,37,38)/b39-30+.
What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine has a molecular weight of 661.32 g/mol, XLogP of 5.52, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-cyclopropyloxy-4-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-methylphenyl]-4-N-[(2E)-2-[ethenyl(methyl)hydrazinylidene]-2-propan-2-ylsulfonylethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 126747294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).