cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride

C60H63ClF6N16OS2 — CID 158306669

About cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride

cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride (PubChem CID 158306669) has the molecular formula C60H63ClF6N16OS2 and a molecular weight of 1237.85 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride
• PubChem CID: 158306669
• Molecular Formula: C60H63ClF6N16OS2
• Molecular Weight: 1237.85 g/mol
• Exact Mass: 1236.44
• IUPAC Name: cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride
• SMILES: CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.Cc1c(C=O)ccc2c1cc(C#N)n2Cc1cnn(C)c1.Cc1c(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)ccc2c1cc(C#N)n2Cc1cnn(C)c1.Cl
• InChI: InChI=1S/C30H31F3N8S.C16H14N4O.C14H17F3N4S.ClH/c1-18-20(4-7-27-25(18)9-23(12-34)41(27)16-19-13-38-39(2)15-19)14-35-21-5-6-22(8-21)40(3)28-26-10-24(11-30(31,32)33)42-29(26)37-17-36-28;1-11-13(10-21)3-4-16-15(11)5-14(6-17)20(16)9-12-7-18-19(2)8-12;1-21(9-3-2-8(18)4-9)12-11-5-10(6-14(15,16)17)22-13(11)20-7-19-12;/h4,7,9-10,13,15,17,21-22,35H,5-6,8,11,14,16H2,1-3H3;3-5,7-8,10H,9H2,1-2H3;5,7-9H,2-4,6,18H2,1H3;1H/t21-,22+;;8-,9+;/m0.0./s1
• InChIKey: KYBAKNLRNJJXJA-AOLQDMKWSA-N
• XLogP: 11.81
• TPSA: 206.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.85
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride?

The IUPAC name of cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride (CID 158306669) is cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride.

What is the SMILES notation for cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride?

The canonical SMILES for cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](N)C1.Cc1c(C=O)ccc2c1cc(C#N)n2Cc1cnn(C)c1.Cc1c(CN[C@H]2CC[C@@H](N(C)c3ncnc4sc(CC(F)(F)F)cc34)C2)ccc2c1cc(C#N)n2Cc1cnn(C)c1.Cl.

What is the InChIKey of cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride?

The InChIKey is KYBAKNLRNJJXJA-AOLQDMKWSA-N. The full InChI is InChI=1S/C30H31F3N8S.C16H14N4O.C14H17F3N4S.ClH/c1-18-20(4-7-27-25(18)9-23(12-34)41(27)16-19-13-38-39(2)15-19)14-35-21-5-6-22(8-21)40(3)28-26-10-24(11-30(31,32)33)42-29(26)37-17-36-28;1-11-13(10-21)3-4-16-15(11)5-14(6-17)20(16)9-12-7-18-19(2)8-12;1-21(9-3-2-8(18)4-9)12-11-5-10(6-14(15,16)17)22-13(11)20-7-19-12;/h4,7,9-10,13,15,17,21-22,35H,5-6,8,11,14,16H2,1-3H3;3-5,7-8,10H,9H2,1-2H3;5,7-9H,2-4,6,18H2,1H3;1H/t21-,22+;;8-,9+;/m0.0./s1.

What are the key properties of cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride?

cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride has a molecular weight of 1237.85 g/mol, XLogP of 11.81, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine;5-formyl-4-methyl-1-[(1-methylpyrazol-4-yl)methyl]indole-2-carbonitrile;4-methyl-1-[(1-methylpyrazol-4-yl)methyl]-5-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]indole-2-carbonitrile;hydrochloride is sourced from PubChem (CID 158306669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).