1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

C34H43ClFN7O2 — CID 142484014

About 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (PubChem CID 142484014) has the molecular formula C34H43ClFN7O2 and a molecular weight of 636.22 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
• PubChem CID: 142484014
• Molecular Formula: C34H43ClFN7O2
• Molecular Weight: 636.22 g/mol
• Exact Mass: 635.32
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
• SMILES: C=CC(O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c(F)c(-c4c(C)ccc5cnn(C)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H43ClFN7O2/c1-8-27(44)42-16-22(6)43(17-21(42)5)33-25-14-26(35)29(28-20(4)11-12-23-15-37-40(7)32(23)28)30(36)31(25)38-34(39-33)45-18-24-10-9-13-41(24)19(2)3/h8,11-12,14-15,19,21-22,24,27,44H,1,9-10,13,16-18H2,2-7H3/t21-,22+,24+,27?/m1/s1
• InChIKey: YKONCBLITHHZRK-MDHWUODPSA-N
• XLogP: 5.94
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.22
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (CID 142484014) is 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c(F)c(-c4c(C)ccc5cnn(C)c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

The InChIKey is YKONCBLITHHZRK-MDHWUODPSA-N. The full InChI is InChI=1S/C34H43ClFN7O2/c1-8-27(44)42-16-22(6)43(17-21(42)5)33-25-14-26(35)29(28-20(4)11-12-23-15-37-40(7)32(23)28)30(36)31(25)38-34(39-33)45-18-24-10-9-13-41(24)19(2)3/h8,11-12,14-15,19,21-22,24,27,44H,1,9-10,13,16-18H2,2-7H3/t21-,22+,24+,27?/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?

1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol has a molecular weight of 636.22 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 142484014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).