N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide

C25H31F3N6O3S — CID 163302461

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C25H31F3N6O3S/c1-3-15-12-16(13-17-14-30-24(33-22(15)17)31-19-6-4-18(29)5-7-19)20-8-9-21(32-23(20)37-2)34-38(35,36)11-10-25(26,27)28/h8-9,12-14,18-19H,3-7,10-11,29H2,1-2H3,(H,32,34)(H,30,31,33)
InChIKeyIBEXKKOMCWOTQL-UHFFFAOYSA-N
MW552.62 g/mol
LogP4.64
Rot. Bonds9

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 163302461) has the molecular formula C25H31F3N6O3S and a molecular weight of 552.62 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID163302461
Molecular FormulaC25H31F3N6O3S
Molecular Weight552.62 g/mol
Exact Mass552.21
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C25H31F3N6O3S/c1-3-15-12-16(13-17-14-30-24(33-22(15)17)31-19-6-4-18(29)5-7-19)20-8-9-21(32-23(20)37-2)34-38(35,36)11-10-25(26,27)28/h8-9,12-14,18-19H,3-7,10-11,29H2,1-2H3,(H,32,34)(H,30,31,33)
InChIKeyIBEXKKOMCWOTQL-UHFFFAOYSA-N
XLogP4.64
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 163302461) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is IBEXKKOMCWOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3S/c1-3-15-12-16(13-17-14-30-24(33-22(15)17)31-19-6-4-18(29)5-7-19)20-8-9-21(32-23(20)37-2)34-38(35,36)11-10-25(26,27)28/h8-9,12-14,18-19H,3-7,10-11,29H2,1-2H3,(H,32,34)(H,30,31,33).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 552.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-methoxy-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 163302461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).