1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H32ClFN8O4 — CID 139376281

About 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139376281) has the molecular formula C30H32ClFN8O4 and a molecular weight of 623.09 g/mol. Its IUPAC name is 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139376281
• Molecular Formula: C30H32ClFN8O4
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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(O[C@@H]3CN(CCC#C)C[C@H]3OC)nc12
• InChI: InChI=1S/C30H32ClFN8O4/c1-4-6-9-38-16-22(42-3)23(17-38)43-30-36-26-18(28(37-30)40-12-10-39(11-13-40)24(41)5-2)7-8-35-29(26)44-27-19(15-33)21(34)14-20(32)25(27)31/h1,5,7-8,14-15,22-23,33H,2,6,9-13,16-17,34H2,3H3/b33-15+/t22-,23-/m1/s1
• InChIKey: YVULAANLVJMUNB-GHTOWJDWSA-N
• XLogP: 3.13
• TPSA: 143.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	3.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139376281) is 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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(O[C@@H]3CN(CCC#C)C[C@H]3OC)nc12.

What is the InChIKey of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YVULAANLVJMUNB-GHTOWJDWSA-N. The full InChI is InChI=1S/C30H32ClFN8O4/c1-4-6-9-38-16-22(42-3)23(17-38)43-30-36-26-18(28(37-30)40-12-10-39(11-13-40)24(41)5-2)7-8-35-29(26)44-27-19(15-33)21(34)14-20(32)25(27)31/h1,5,7-8,14-15,22-23,33H,2,6,9-13,16-17,34H2,3H3/b33-15+/t22-,23-/m1/s1.

What are the key properties of 1-[4-[8-(5-amino-2-chloro-3-fluoro-6-methanimidoylphenoxy)-2-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 623.09 g/mol, XLogP of 3.13, 10 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-[(3R,4R)-1-but-3-ynyl-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139376281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).