1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H39ClFN9O — CID 158750784

About 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158750784) has the molecular formula C32H39ClFN9O and a molecular weight of 620.18 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158750784
• Molecular Formula: C32H39ClFN9O
• Molecular Weight: 620.18 g/mol
• Exact Mass: 619.30
• IUPAC Name: 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(NCCN3CCCCC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H39ClFN9O/c1-5-24(44)42-16-20(4)43(17-19(42)3)31-21-15-22(33)26(25-18(2)9-10-23-27(25)30(35)40-39-23)28(34)29(21)37-32(38-31)36-11-14-41-12-7-6-8-13-41/h5,9-10,15,19-20H,1,6-8,11-14,16-17H2,2-4H3,(H3,35,39,40)(H,36,37,38)/t19-,20+/m1/s1
• InChIKey: BVXWVONGGGKZTH-UXHICEINSA-N
• XLogP: 5.37
• TPSA: 119.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.18
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 158750784) is 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(NCCN3CCCCC3)nc3c(F)c(-c4c(C)ccc5[nH]nc(N)c45)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is BVXWVONGGGKZTH-UXHICEINSA-N. The full InChI is InChI=1S/C32H39ClFN9O/c1-5-24(44)42-16-20(4)43(17-19(42)3)31-21-15-22(33)26(25-18(2)9-10-23-27(25)30(35)40-39-23)28(34)29(21)37-32(38-31)36-11-14-41-12-7-6-8-13-41/h5,9-10,15,19-20H,1,6-8,11-14,16-17H2,2-4H3,(H3,35,39,40)(H,36,37,38)/t19-,20+/m1/s1.

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

1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 620.18 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(3-amino-5-methyl-1H-indazol-4-yl)-6-chloro-8-fluoro-2-(2-piperidin-1-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158750784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).