1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C27H28ClFN8O4 — CID 139376288

About 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 139376288) has the molecular formula C27H28ClFN8O4 and a molecular weight of 583.02 g/mol. Its IUPAC name is 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139376288
• Molecular Formula: C27H28ClFN8O4
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.19
• IUPAC Name: 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@@H]3CNC[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)[C@H](C)C1
• InChI: InChI=1S/C27H28ClFN8O4/c1-4-21(38)36-7-8-37(14(2)13-36)25-15-5-6-31-26(41-24-16-10-32-35-18(16)9-17(29)22(24)28)23(15)33-27(34-25)40-20-12-30-11-19(20)39-3/h4-6,9-10,14,19-20,30H,1,7-8,11-13H2,2-3H3,(H,32,35)/t14-,19-,20-/m1/s1
• InChIKey: OHILGQMHYSAILF-JSNMRZPZSA-N
• XLogP: 3.07
• TPSA: 130.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 139376288) is 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(O[C@@H]3CNC[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is OHILGQMHYSAILF-JSNMRZPZSA-N. The full InChI is InChI=1S/C27H28ClFN8O4/c1-4-21(38)36-7-8-37(14(2)13-36)25-15-5-6-31-26(41-24-16-10-32-35-18(16)9-17(29)22(24)28)23(15)33-27(34-25)40-20-12-30-11-19(20)39-3/h4-6,9-10,14,19-20,30H,1,7-8,11-13H2,2-3H3,(H,32,35)/t14-,19-,20-/m1/s1.

What are the key properties of 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.02 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxypyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139376288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).