[4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone

C35H39Cl2F4N9O2 — CID 176946862

About [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone

[4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone (PubChem CID 176946862) has the molecular formula C35H39Cl2F4N9O2 and a molecular weight of 764.66 g/mol. Its IUPAC name is [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone
• PubChem CID: 176946862
• Molecular Formula: C35H39Cl2F4N9O2
• Molecular Weight: 764.66 g/mol
• Exact Mass: 763.25
• IUPAC Name: [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone
• SMILES: CCC1CN(c2nc(OC[C@]34CCC[C@H]3N(C)CCC4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CCN1C(=O)n1ccnc1Cl
• InChI: InChI=1S/C35H39Cl2F4N9O2/c1-4-20-17-48(13-14-49(20)33(51)50-12-10-43-31(50)37)30-21-16-22(36)25(29-26(35(39,40)41)19(2)15-24(42)44-29)27(38)28(21)45-32(46-30)52-18-34-8-5-7-23(34)47(3)11-6-9-34/h10,12,15-16,20,23H,4-9,11,13-14,17-18H2,1-3H3,(H2,42,44)/t20?,23-,34-/m1/s1
• InChIKey: RSFUEQZPVYYLMM-WJXOFCMKSA-N
• XLogP: 7.46
• TPSA: 118.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.66
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone?

The IUPAC name of [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone (CID 176946862) is [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone.

What is the SMILES notation for [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone?

The canonical SMILES for [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone is CCC1CN(c2nc(OC[C@]34CCC[C@H]3N(C)CCC4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)CCN1C(=O)n1ccnc1Cl.

What is the InChIKey of [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone?

The InChIKey is RSFUEQZPVYYLMM-WJXOFCMKSA-N. The full InChI is InChI=1S/C35H39Cl2F4N9O2/c1-4-20-17-48(13-14-49(20)33(51)50-12-10-43-31(50)37)30-21-16-22(36)25(29-26(35(39,40)41)19(2)15-24(42)44-29)27(38)28(21)45-32(46-30)52-18-34-8-5-7-23(34)47(3)11-6-9-34/h10,12,15-16,20,23H,4-9,11,13-14,17-18H2,1-3H3,(H2,42,44)/t20?,23-,34-/m1/s1.

What are the key properties of [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone?

[4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone has a molecular weight of 764.66 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-2-ethylpiperazin-1-yl]-(2-chloroimidazol-1-yl)methanone is sourced from PubChem (CID 176946862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).