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

C27H30ClN9O4S — CID 170648103

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

N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide (PubChem CID 170648103) has the molecular formula C27H30ClN9O4S and a molecular weight of 612.12 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 170648103
• Molecular Formula: C27H30ClN9O4S
• Molecular Weight: 612.12 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide
• SMILES: COc1cc(CNS(C)(=O)=O)c(Cl)cc1-n1nc(NCCN2CCOCC2)c2cnc(-c3cnn4cccnc34)cc21
• InChI: InChI=1S/C27H30ClN9O4S/c1-40-25-12-18(15-33-42(2,38)39)21(28)13-24(25)37-23-14-22(19-17-32-36-6-3-4-30-27(19)36)31-16-20(23)26(34-37)29-5-7-35-8-10-41-11-9-35/h3-4,6,12-14,16-17,33H,5,7-11,15H2,1-2H3,(H,29,34)
• InChIKey: JURUSZVZSWCUGF-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 140.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.12
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide (CID 170648103) is N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide is COc1cc(CNS(C)(=O)=O)c(Cl)cc1-n1nc(NCCN2CCOCC2)c2cnc(-c3cnn4cccnc34)cc21.

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

The InChIKey is JURUSZVZSWCUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O4S/c1-40-25-12-18(15-33-42(2,38)39)21(28)13-24(25)37-23-14-22(19-17-32-36-6-3-4-30-27(19)36)31-16-20(23)26(34-37)29-5-7-35-8-10-41-11-9-35/h3-4,6,12-14,16-17,33H,5,7-11,15H2,1-2H3,(H,29,34).

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

N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 612.12 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-methoxy-4-[3-(2-morpholin-4-ylethylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-1-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 170648103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).