1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C36H42ClFN8O — CID 135388538

About 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135388538) has the molecular formula C36H42ClFN8O and a molecular weight of 657.24 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 135388538
• Molecular Formula: C36H42ClFN8O
• Molecular Weight: 657.24 g/mol
• Exact Mass: 656.32
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C36H42ClFN8O/c1-5-28(47)45-17-21(4)46(18-20(45)3)35-25-16-26(37)30(29-19(2)6-11-27-31(29)33(43-42-27)22-7-8-22)32(38)34(25)40-36(41-35)39-23-12-14-44(15-13-23)24-9-10-24/h5-6,11,16,20-24H,1,7-10,12-15,17-18H2,2-4H3,(H,42,43)(H,39,40,41)/t20-,21+/m1/s1
• InChIKey: CVNABGVURNXVPA-RTWAWAEBSA-N
• XLogP: 6.80
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.24
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 135388538) is 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5n[nH]c(C6CC6)c45)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is CVNABGVURNXVPA-RTWAWAEBSA-N. The full InChI is InChI=1S/C36H42ClFN8O/c1-5-28(47)45-17-21(4)46(18-20(45)3)35-25-16-26(37)30(29-19(2)6-11-27-31(29)33(43-42-27)22-7-8-22)32(38)34(25)40-36(41-35)39-23-12-14-44(15-13-23)24-9-10-24/h5-6,11,16,20-24H,1,7-10,12-15,17-18H2,2-4H3,(H,42,43)(H,39,40,41)/t20-,21+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 657.24 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-7-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135388538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).