[(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone

C30H32Cl2F4N10O2 — CID 176946863

About [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone

[(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone (PubChem CID 176946863) has the molecular formula C30H32Cl2F4N10O2 and a molecular weight of 711.55 g/mol. Its IUPAC name is [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone
• PubChem CID: 176946863
• Molecular Formula: C30H32Cl2F4N10O2
• Molecular Weight: 711.55 g/mol
• Exact Mass: 710.20
• IUPAC Name: [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4C[C@@H](C)N(C(=O)n5cnnc5Cl)C[C@@H]4C)nc(OCC4(N(C)C)CC4)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C30H32Cl2F4N10O2/c1-14-8-19(37)39-24(21(14)30(34,35)36)20-18(31)9-17-23(22(20)33)40-27(48-12-29(6-7-29)43(4)5)41-25(17)44-10-16(3)45(11-15(44)2)28(47)46-13-38-42-26(46)32/h8-9,13,15-16H,6-7,10-12H2,1-5H3,(H2,37,39)/t15-,16+/m0/s1
• InChIKey: KHFSPEDORYQLDZ-JKSUJKDBSA-N
• XLogP: 5.68
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.55
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone?

The IUPAC name of [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone (CID 176946863) is [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone.

What is the SMILES notation for [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone?

The canonical SMILES for [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone is Cc1cc(N)nc(-c2c(Cl)cc3c(N4C[C@@H](C)N(C(=O)n5cnnc5Cl)C[C@@H]4C)nc(OCC4(N(C)C)CC4)nc3c2F)c1C(F)(F)F.

What is the InChIKey of [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone?

The InChIKey is KHFSPEDORYQLDZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C30H32Cl2F4N10O2/c1-14-8-19(37)39-24(21(14)30(34,35)36)20-18(31)9-17-23(22(20)33)40-27(48-12-29(6-7-29)43(4)5)41-25(17)44-10-16(3)45(11-15(44)2)28(47)46-13-38-42-26(46)32/h8-9,13,15-16H,6-7,10-12H2,1-5H3,(H2,37,39)/t15-,16+/m0/s1.

What are the key properties of [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone?

[(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone has a molecular weight of 711.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone is sourced from PubChem (CID 176946863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).