1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H32ClFN8O4 — CID 167179996

About 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167179996) has the molecular formula C28H32ClFN8O4 and a molecular weight of 599.07 g/mol. Its IUPAC name is 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167179996
• Molecular Formula: C28H32ClFN8O4
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(F)c(Cl)c1Oc1nccc2c(N3CCN(C(=O)C=C)CC3)nc(OC[C@@H]3C[C@@H](OC)CN3C)nc12
• InChI: InChI=1S/C28H32ClFN8O4/c1-4-22(39)37-7-9-38(10-8-37)26-18-5-6-33-27(42-25-19(13-31)21(32)12-20(30)23(25)29)24(18)34-28(35-26)41-15-16-11-17(40-3)14-36(16)2/h4-6,12-13,16-17,31H,1,7-11,14-15,32H2,2-3H3/b31-13+/t16-,17+/m0/s1
• InChIKey: FSMUUDWGKKZOSR-HRXLZBGYSA-N
• XLogP: 3.12
• TPSA: 143.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167179996) is 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)cc(F)c(Cl)c1Oc1nccc2c(N3CCN(C(=O)C=C)CC3)nc(OC[C@@H]3C[C@@H](OC)CN3C)nc12.

What is the InChIKey of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is FSMUUDWGKKZOSR-HRXLZBGYSA-N. The full InChI is InChI=1S/C28H32ClFN8O4/c1-4-22(39)37-7-9-38(10-8-37)26-18-5-6-33-27(42-25-19(13-31)21(32)12-20(30)23(25)29)24(18)34-28(35-26)41-15-16-11-17(40-3)14-36(16)2/h4-6,12-13,16-17,31H,1,7-11,14-15,32H2,2-3H3/b31-13+/t16-,17+/m0/s1.

What are the key properties of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 599.07 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167179996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).