N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H21N5O4 — CID 129297330

About N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297330) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129297330
• Molecular Formula: C21H21N5O4
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.16
• IUPAC Name: N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3C[C@H]4OCC43)cc2O1
• InChI: InChI=1S/C21H21N5O4/c1-21(11-27)7-12-5-14(15(6-17(12)30-21)25-9-18-16(25)10-29-18)24-20(28)13-8-23-26-4-2-3-22-19(13)26/h2-6,8,16,18,27H,7,9-11H2,1H3,(H,24,28)/t16?,18-,21+/m1/s1
• InChIKey: IJDFOITYBITPQL-OHIWNTBFSA-N
• XLogP: 1.25
• TPSA: 101.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297330) is N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3C[C@H]4OCC43)cc2O1.

What is the InChIKey of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IJDFOITYBITPQL-OHIWNTBFSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-21(11-27)7-12-5-14(15(6-17(12)30-21)25-9-18-16(25)10-29-18)24-20(28)13-8-23-26-4-2-3-22-19(13)26/h2-6,8,16,18,27H,7,9-11H2,1H3,(H,24,28)/t16?,18-,21+/m1/s1.

What are the key properties of N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).