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

C27H27ClF2N8O3 — CID 139345740

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345740) has the molecular formula C27H27ClF2N8O3 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 139345740
• Molecular Formula: C27H27ClF2N8O3
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.19
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C27H27ClF2N8O3/c1-3-21(39)37-6-8-38(9-7-37)25-17-4-5-31-26(41-24-18-12-32-35-20(18)11-19(30)22(24)28)23(17)33-27(34-25)40-14-16-10-15(29)13-36(16)2/h3-5,11-12,15-16H,1,6-10,13-14H2,2H3,(H,32,35)/t15-,16-/m0/s1
• InChIKey: ANSVXYBJRKUMBA-HOTGVXAUSA-N
• XLogP: 3.74
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345740) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

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

The InChIKey is ANSVXYBJRKUMBA-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H27ClF2N8O3/c1-3-21(39)37-6-8-38(9-7-37)25-17-4-5-31-26(41-24-18-12-32-35-20(18)11-19(30)22(24)28)23(17)33-27(34-25)40-14-16-10-15(29)13-36(16)2/h3-5,11-12,15-16H,1,6-10,13-14H2,2H3,(H,32,35)/t15-,16-/m0/s1.

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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 585.02 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S,4S)-4-fluoro-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 139345740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).