(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C23H32N8OS — CID 71667826

IUPAC(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C1CCC(Nc2nc(Nc3ccn(C)n3)nc3sc4c(c23)C[C@H](C(N)=O)CC4)CC1
InChIInChI=1S/C23H32N8OS/c1-30(2)15-7-5-14(6-8-15)25-21-19-16-12-13(20(24)32)4-9-17(16)33-22(19)28-23(27-21)26-18-10-11-31(3)29-18/h10-11,13-15H,4-9,12H2,1-3H3,(H2,24,32)(H2,25,26,27,28,29)/t13-,14?,15?/m1/s1
InChIKeyFDHRKEOGXDTQNP-WLYUNCDWSA-N
MW468.63 g/mol
LogP3.04
Rot. Bonds6

About (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 71667826) has the molecular formula C23H32N8OS and a molecular weight of 468.63 g/mol. Its IUPAC name is (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID71667826
Molecular FormulaC23H32N8OS
Molecular Weight468.63 g/mol
Exact Mass468.24
IUPAC Name(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C1CCC(Nc2nc(Nc3ccn(C)n3)nc3sc4c(c23)C[C@H](C(N)=O)CC4)CC1
InChIInChI=1S/C23H32N8OS/c1-30(2)15-7-5-14(6-8-15)25-21-19-16-12-13(20(24)32)4-9-17(16)33-22(19)28-23(27-21)26-18-10-11-31(3)29-18/h10-11,13-15H,4-9,12H2,1-3H3,(H2,24,32)(H2,25,26,27,28,29)/t13-,14?,15?/m1/s1
InChIKeyFDHRKEOGXDTQNP-WLYUNCDWSA-N
XLogP3.04
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
CID 78145664
(6R)-4-[4-(dimethylamino)cyclohexyl]oxy-2-[(1-propan-2-ylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
CID 71668141
4-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;1-N-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;methane
CID 161311933
1-N-(12-ethylsulfonyl-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 147686227
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;hydroxy-dimethyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]azanium
CID 158592466
1-N-(3,3-dideuterio-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 89136816
2-[12-[[4-(dimethylamino)cyclohexyl]amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethane-1,1-diol
CID 123726625
12-N-[4-(dimethylamino)cyclohexyl]-10-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;4-N-(2-fluoroethyl)-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-[(3-fluoro-4-pyridinyl)methyl]-4-N-methyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine;4-N-methyl-4-N-(3-phenylpropyl)-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 157132748
2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 90271810
12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 90271802
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096184
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096282

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 71667826) is (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C1CCC(Nc2nc(Nc3ccn(C)n3)nc3sc4c(c23)C[C@H](C(N)=O)CC4)CC1.
What is the InChIKey of (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FDHRKEOGXDTQNP-WLYUNCDWSA-N. The full InChI is InChI=1S/C23H32N8OS/c1-30(2)15-7-5-14(6-8-15)25-21-19-16-12-13(20(24)32)4-9-17(16)33-22(19)28-23(27-21)26-18-10-11-31(3)29-18/h10-11,13-15H,4-9,12H2,1-3H3,(H2,24,32)(H2,25,26,27,28,29)/t13-,14?,15?/m1/s1.
What are the key properties of (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
(6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[4-(dimethylamino)cyclohexyl]amino]-2-[(1-methylpyrazol-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71667826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).