1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

C₄₁H₄₁N₉O₃ — CID 139551705

About 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid

1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139551705) has the molecular formula C₄₁H₄₁N₉O₃ and a molecular weight of 707.84 g/mol. Its IUPAC name is 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 139551705
• Molecular Formula: C₄₁H₄₁N₉O₃
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.33
• IUPAC Name: 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(Nc2nc(N)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C41H41N9O3/c1-24-30(7-5-9-32(24)39-46-35-18-26(17-29(20-42)37(35)53-39)22-50-15-11-28(12-16-50)40(51)52)31-8-6-10-33(25(31)2)45-38-36-34(47-41(43)48-38)19-27(21-44-36)23-49-13-3-4-14-49/h5-10,17-19,21,28H,3-4,11-16,22-23H2,1-2H3,(H,51,52)(H3,43,45,47,48)
• InChIKey: KQRSSYZKFTZJBK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 170.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139551705) is 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2nc(N)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.

What is the InChIKey of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is KQRSSYZKFTZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N9O3/c1-24-30(7-5-9-32(24)39-46-35-18-26(17-29(20-42)37(35)53-39)22-50-15-11-28(12-16-50)40(51)52)31-8-6-10-33(25(31)2)45-38-36-34(47-41(43)48-38)19-27(21-44-36)23-49-13-3-4-14-49/h5-10,17-19,21,28H,3-4,11-16,22-23H2,1-2H3,(H,51,52)(H3,43,45,47,48).

What are the key properties of 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid?

1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 707.84 g/mol, XLogP of 7.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[3-[[2-amino-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139551705 — identifiers, structure, computed properties (public domain)

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