4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C28H34ClFN8O5 — CID 155211227

About 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155211227) has the molecular formula C28H34ClFN8O5 and a molecular weight of 617.08 g/mol. Its IUPAC name is 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 155211227
• Molecular Formula: C28H34ClFN8O5
• Molecular Weight: 617.08 g/mol
• Exact Mass: 616.23
• IUPAC Name: 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2cnc(-c3nc(NC(=O)OC(C)(C)C)ccc3Cl)c(F)c2n1
• InChI: InChI=1S/C28H34ClFN8O5/c1-28(2,3)43-26(39)33-19-8-7-18(29)22(32-19)23-20(30)21-17(14-31-23)24(37-10-12-38(13-11-37)27(40)41)35-25(34-21)42-15-16-6-5-9-36(16)4/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,40,41)(H,32,33,39)/t16-/m0/s1
• InChIKey: BVNBGUBXDPIPSQ-INIZCTEOSA-N
• XLogP: 4.50
• TPSA: 146.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.08
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155211227) is 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2cnc(-c3nc(NC(=O)OC(C)(C)C)ccc3Cl)c(F)c2n1.

What is the InChIKey of 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is BVNBGUBXDPIPSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H34ClFN8O5/c1-28(2,3)43-26(39)33-19-8-7-18(29)22(32-19)23-20(30)21-17(14-31-23)24(37-10-12-38(13-11-37)27(40)41)35-25(34-21)42-15-16-6-5-9-36(16)4/h7-8,14,16H,5-6,9-13,15H2,1-4H3,(H,40,41)(H,32,33,39)/t16-/m0/s1.

What are the key properties of 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 617.08 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155211227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).