2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H34ClF3N10O2S — CID 171827199

About 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171827199) has the molecular formula C36H34ClF3N10O2S and a molecular weight of 763.25 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171827199
• Molecular Formula: C36H34ClF3N10O2S
• Molecular Weight: 763.25 g/mol
• Exact Mass: 762.22
• IUPAC Name: 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CCN1C(=O)n1cnnc1C1CC1
• InChI: InChI=1S/C36H34ClF3N10O2S/c1-18-14-47(9-10-49(18)35(51)50-17-43-46-32(50)19-3-4-19)33-22-11-24(37)27(21-5-6-25(39)30-26(21)23(13-41)31(42)53-30)28(40)29(22)44-34(45-33)52-16-36-7-2-8-48(36)15-20(38)12-36/h5-6,11,17-20H,2-4,7-10,12,14-16,42H2,1H3/t18?,20-,36+/m1/s1
• InChIKey: CDXSUPZSFHQBTD-QZCJQIQWSA-N
• XLogP: 6.50
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.25
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171827199) is 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)CCN1C(=O)n1cnnc1C1CC1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CDXSUPZSFHQBTD-QZCJQIQWSA-N. The full InChI is InChI=1S/C36H34ClF3N10O2S/c1-18-14-47(9-10-49(18)35(51)50-17-43-46-32(50)19-3-4-19)33-22-11-24(37)27(21-5-6-25(39)30-26(21)23(13-41)31(42)53-30)28(40)29(22)44-34(45-33)52-16-36-7-2-8-48(36)15-20(38)12-36/h5-6,11,17-20H,2-4,7-10,12,14-16,42H2,1H3/t18?,20-,36+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 763.25 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[4-(3-cyclopropyl-1,2,4-triazole-4-carbonyl)-3-methylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171827199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).