N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

C22H23N11S — CID 57477965

About N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine (PubChem CID 57477965) has the molecular formula C22H23N11S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• PubChem CID: 57477965
• Molecular Formula: C22H23N11S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• SMILES: c1cnc(Nc2nc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)n[nH]2)nc1
• InChI: InChI=1S/C22H23N11S/c1-7-24-20(25-8-1)29-21-30-22(32-31-21)34-12-14-2-4-16(5-3-14)33-11-15(10-28-33)18-17-6-9-23-19(17)27-13-26-18/h1,6-11,13-14,16H,2-5,12H2,(H,23,26,27)(H2,24,25,29,30,31,32)
• InChIKey: QMRFCAOBFINPGB-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine (CID 57477965) is N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine is c1cnc(Nc2nc(SCC3CCC(n4cc(-c5ncnc6[nH]ccc56)cn4)CC3)n[nH]2)nc1.

What is the InChIKey of N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?

The InChIKey is QMRFCAOBFINPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N11S/c1-7-24-20(25-8-1)29-21-30-22(32-31-21)34-12-14-2-4-16(5-3-14)33-11-15(10-28-33)18-17-6-9-23-19(17)27-13-26-18/h1,6-11,13-14,16H,2-5,12H2,(H,23,26,27)(H2,24,25,29,30,31,32).

What are the key properties of N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine?

N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine has a molecular weight of 473.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 57477965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).