5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21N7O3 — CID 146559957

About 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559957) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146559957
• Molecular Formula: C20H21N7O3
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.17
• IUPAC Name: 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(-c2cn([C@H]3COC[C@@H]3OC)c3ncccc23)nc2c(C(N)=O)cnn12
• InChI: InChI=1S/C20H21N7O3/c1-22-17-6-14(25-20-12(18(21)28)7-24-27(17)20)13-8-26(15-9-30-10-16(15)29-2)19-11(13)4-3-5-23-19/h3-8,15-16,22H,9-10H2,1-2H3,(H2,21,28)/t15-,16-/m0/s1
• InChIKey: LDTHCTZPBQSTPC-HOTGVXAUSA-N
• XLogP: 1.47
• TPSA: 121.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559957) is 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3COC[C@@H]3OC)c3ncccc23)nc2c(C(N)=O)cnn12.

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

The InChIKey is LDTHCTZPBQSTPC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-22-17-6-14(25-20-12(18(21)28)7-24-27(17)20)13-8-26(15-9-30-10-16(15)29-2)19-11(13)4-3-5-23-19/h3-8,15-16,22H,9-10H2,1-2H3,(H2,21,28)/t15-,16-/m0/s1.

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

5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(3S,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).