N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H34N8O3 — CID 146559395

About N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559395) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146559395
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(-c2cnc3n(CCCN4CCOCC4)cccc2-3)nc2c(C(=O)NC3CC[C@@H]3OC)cnn12
• InChI: InChI=1S/C27H34N8O3/c1-28-24-15-22(31-26-20(17-30-35(24)26)27(36)32-21-6-7-23(21)37-2)19-16-29-25-18(19)5-3-9-34(25)10-4-8-33-11-13-38-14-12-33/h3,5,9,15-17,21,23,28H,4,6-8,10-14H2,1-2H3,(H,32,36)/t21?,23-/m0/s1
• InChIKey: JPYVWFMVXFAJPQ-YANBTOMASA-N
• XLogP: 2.37
• TPSA: 110.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559395) is N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cnc3n(CCCN4CCOCC4)cccc2-3)nc2c(C(=O)NC3CC[C@@H]3OC)cnn12.

What is the InChIKey of N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JPYVWFMVXFAJPQ-YANBTOMASA-N. The full InChI is InChI=1S/C27H34N8O3/c1-28-24-15-22(31-26-20(17-30-35(24)26)27(36)32-21-6-7-23(21)37-2)19-16-29-25-18(19)5-3-9-34(25)10-4-8-33-11-13-38-14-12-33/h3,5,9,15-17,21,23,28H,4,6-8,10-14H2,1-2H3,(H,32,36)/t21?,23-/m0/s1.

What are the key properties of N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[7-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).