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

C26H31N7O4 — CID 146559988

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

N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559988) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146559988
• Molecular Formula: C26H31N7O4
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(-c2cn([C@H]3CCOC[C@@H]3OC)c3ncccc23)nc2c(C(=O)NC3CC[C@@H]3OC)cnn12
• InChI: InChI=1S/C26H31N7O4/c1-27-23-11-19(30-25-16(12-29-33(23)25)26(34)31-18-6-7-21(18)35-2)17-13-32(24-15(17)5-4-9-28-24)20-8-10-37-14-22(20)36-3/h4-5,9,11-13,18,20-22,27H,6-8,10,14H2,1-3H3,(H,31,34)/t18?,20-,21-,22-/m0/s1
• InChIKey: KLMHVSFAZXFYHP-WDHNVLQZSA-N
• XLogP: 2.67
• TPSA: 116.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559988) is N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CCOC[C@@H]3OC)c3ncccc23)nc2c(C(=O)NC3CC[C@@H]3OC)cnn12.

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

The InChIKey is KLMHVSFAZXFYHP-WDHNVLQZSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-27-23-11-19(30-25-16(12-29-33(23)25)26(34)31-18-6-7-21(18)35-2)17-13-32(24-15(17)5-4-9-28-24)20-8-10-37-14-22(20)36-3/h4-5,9,11-13,18,20-22,27H,6-8,10,14H2,1-3H3,(H,31,34)/t18?,20-,21-,22-/m0/s1.

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

N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-methoxycyclobutyl]-5-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).