N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide

C30H31F6N7O — CID 137352428

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H31F6N7O/c1-3-17-11-18(12-19-15-38-28(41-27(17)19)39-23-6-4-22(37)5-7-23)24-14-25(42-43(24)2)40-26(44)10-16-8-20(29(31,32)33)13-21(9-16)30(34,35)36/h8-9,11-15,22-23H,3-7,10,37H2,1-2H3,(H,38,39,41)(H,40,42,44)
InChIKeyZWANHFVJQBBWJE-UHFFFAOYSA-N
MW619.61 g/mol
LogP6.49
Rot. Bonds7

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 137352428) has the molecular formula C30H31F6N7O and a molecular weight of 619.61 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID137352428
Molecular FormulaC30H31F6N7O
Molecular Weight619.61 g/mol
Exact Mass619.25
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H31F6N7O/c1-3-17-11-18(12-19-15-38-28(41-27(17)19)39-23-6-4-22(37)5-7-23)24-14-25(42-43(24)2)40-26(44)10-16-8-20(29(31,32)33)13-21(9-16)30(34,35)36/h8-9,11-15,22-23H,3-7,10,37H2,1-2H3,(H,38,39,41)(H,40,42,44)
InChIKeyZWANHFVJQBBWJE-UHFFFAOYSA-N
XLogP6.49
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.61
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 137352428) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZWANHFVJQBBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N7O/c1-3-17-11-18(12-19-15-38-28(41-27(17)19)39-23-6-4-22(37)5-7-23)24-14-25(42-43(24)2)40-26(44)10-16-8-20(29(31,32)33)13-21(9-16)30(34,35)36/h8-9,11-15,22-23H,3-7,10,37H2,1-2H3,(H,38,39,41)(H,40,42,44).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 619.61 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).