N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide

C27H31N9O3S — CID 169275520

About N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide

N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide (PubChem CID 169275520) has the molecular formula C27H31N9O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 169275520
• Molecular Formula: C27H31N9O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide
• SMILES: COc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN2CCCCC2)c2cnc(-c3cnn4cccnc34)cc21
• InChI: InChI=1S/C27H31N9O3S/c1-39-25-15-19(33-40(2,37)38)7-8-23(25)36-24-16-22(20-18-31-35-13-6-9-29-27(20)35)30-17-21(24)26(32-36)28-10-14-34-11-4-3-5-12-34/h6-9,13,15-18,33H,3-5,10-12,14H2,1-2H3,(H,28,32)
• InChIKey: LCEGYAVZKIQLJF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide (CID 169275520) is N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide is COc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN2CCCCC2)c2cnc(-c3cnn4cccnc34)cc21.

What is the InChIKey of N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide?

The InChIKey is LCEGYAVZKIQLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3S/c1-39-25-15-19(33-40(2,37)38)7-8-23(25)36-24-16-22(20-18-31-35-13-6-9-29-27(20)35)30-17-21(24)26(32-36)28-10-14-34-11-4-3-5-12-34/h6-9,13,15-18,33H,3-5,10-12,14H2,1-2H3,(H,28,32).

What are the key properties of N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide?

N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide has a molecular weight of 561.67 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-[3-(2-piperidin-1-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 169275520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).