3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

C₂₀H₂₀N₆O₂ — CID 155631438

About 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide

3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (PubChem CID 155631438) has the molecular formula C₂₀H₂₀N₆O₂ and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
• PubChem CID: 155631438
• Molecular Formula: C₂₀H₂₀N₆O₂
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.16
• IUPAC Name: 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2ccc3c(N)nc(N4CCOC5C[C@@H]54)nc3n2)c1
• InChI: InChI=1S/C20H20N6O2/c1-22-19(27)12-4-2-3-11(9-12)14-6-5-13-17(21)24-20(25-18(13)23-14)26-7-8-28-16-10-15(16)26/h2-6,9,15-16H,7-8,10H2,1H3,(H,22,27)(H2,21,23,24,25)/t15-,16?/m0/s1
• InChIKey: GFEPKHMITCMKKV-VYRBHSGPSA-N
• XLogP: 1.61
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?

The IUPAC name of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide (CID 155631438) is 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?

The canonical SMILES for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc3c(N)nc(N4CCOC5C[C@@H]54)nc3n2)c1.

What is the InChIKey of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?

The InChIKey is GFEPKHMITCMKKV-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-22-19(27)12-4-2-3-11(9-12)14-6-5-13-17(21)24-20(25-18(13)23-14)26-7-8-28-16-10-15(16)26/h2-6,9,15-16H,7-8,10H2,1H3,(H,22,27)(H2,21,23,24,25)/t15-,16?/m0/s1.

What are the key properties of 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide?

3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide has a molecular weight of 376.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-2-[(6S)-2-oxa-5-azabicyclo[4.1.0]heptan-5-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 155631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155631438 — identifiers, structure, computed properties (public domain)

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