4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane

C40H61N9O2S — CID 160591375

IUPAC4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane
SMILESC.C.CC1=Cc2c(ncnc2NC2CCC(N(C)C)CC2)C1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NC4CCC(N(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C22H29N5O2S.C16H24N4.2CH4/c1-15-5-11-19(12-6-15)30(28,29)27-16(2)13-20-21(23-14-24-22(20)27)25-17-7-9-18(10-8-17)26(3)4;1-11-8-14-15(9-11)17-10-18-16(14)19-12-4-6-13(7-5-12)20(2)3;;/h5-6,11-14,17-18H,7-10H2,1-4H3,(H,23,24,25);8,10,12-13H,4-7,9H2,1-3H3,(H,17,18,19);2*1H4
InChIKeyRDBJELQVSLGLFG-UHFFFAOYSA-N
MW732.06 g/mol
LogP7.56
Rot. Bonds8

About 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane

4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane (PubChem CID 160591375) has the molecular formula C40H61N9O2S and a molecular weight of 732.06 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane
PubChem CID160591375
Molecular FormulaC40H61N9O2S
Molecular Weight732.06 g/mol
Exact Mass731.47
IUPAC Name4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane
SMILESC.C.CC1=Cc2c(ncnc2NC2CCC(N(C)C)CC2)C1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NC4CCC(N(C)C)CC4)ncnc32)cc1
InChIInChI=1S/C22H29N5O2S.C16H24N4.2CH4/c1-15-5-11-19(12-6-15)30(28,29)27-16(2)13-20-21(23-14-24-22(20)27)25-17-7-9-18(10-8-17)26(3)4;1-11-8-14-15(9-11)17-10-18-16(14)19-12-4-6-13(7-5-12)20(2)3;;/h5-6,11-14,17-18H,7-10H2,1-4H3,(H,23,24,25);8,10,12-13H,4-7,9H2,1-3H3,(H,17,18,19);2*1H4
InChIKeyRDBJELQVSLGLFG-UHFFFAOYSA-N
XLogP7.56
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.06
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane with MolForge

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Related Compounds

1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-methyl-3-[[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649110
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
2-[4-[(5,5-dioxo-6-propyl-11H-benzo[c][1,2]benzothiazepin-11-yl)methylamino]piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
CID 10675267
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829
N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649102

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane?
The IUPAC name of 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane (CID 160591375) is 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane is C.C.CC1=Cc2c(ncnc2NC2CCC(N(C)C)CC2)C1.Cc1ccc(S(=O)(=O)n2c(C)cc3c(NC4CCC(N(C)C)CC4)ncnc32)cc1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane?
The InChIKey is RDBJELQVSLGLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S.C16H24N4.2CH4/c1-15-5-11-19(12-6-15)30(28,29)27-16(2)13-20-21(23-14-24-22(20)27)25-17-7-9-18(10-8-17)26(3)4;1-11-8-14-15(9-11)17-10-18-16(14)19-12-4-6-13(7-5-12)20(2)3;;/h5-6,11-14,17-18H,7-10H2,1-4H3,(H,23,24,25);8,10,12-13H,4-7,9H2,1-3H3,(H,17,18,19);2*1H4.
What are the key properties of 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane?
4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane has a molecular weight of 732.06 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane is sourced from PubChem (CID 160591375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).