cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone

C22H19F3N8O — CID 166568025

IUPACcyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone
SMILESC[C@@H](c1ncnn1-c1ncccn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12
InChIInChI=1S/C22H19F3N8O/c1-12(19-30-11-31-33(19)21-26-6-3-7-27-21)32(2)20-15-8-14(18(34)13-4-5-13)9-16(22(23,24)25)17(15)28-10-29-20/h3,6-13H,4-5H2,1-2H3/t12-/m0/s1
InChIKeyLMMCYAPKCXWJLZ-LBPRGKRZSA-N
MW468.44 g/mol
LogP3.81
Rot. Bonds6

About cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone

cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone (PubChem CID 166568025) has the molecular formula C22H19F3N8O and a molecular weight of 468.44 g/mol. Its IUPAC name is cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone
PubChem CID166568025
Molecular FormulaC22H19F3N8O
Molecular Weight468.44 g/mol
Exact Mass468.16
IUPAC Namecyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone
SMILESC[C@@H](c1ncnn1-c1ncccn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12
InChIInChI=1S/C22H19F3N8O/c1-12(19-30-11-31-33(19)21-26-6-3-7-27-21)32(2)20-15-8-14(18(34)13-4-5-13)9-16(22(23,24)25)17(15)28-10-29-20/h3,6-13H,4-5H2,1-2H3/t12-/m0/s1
InChIKeyLMMCYAPKCXWJLZ-LBPRGKRZSA-N
XLogP3.81
TPSA102.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone?
The IUPAC name of cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone (CID 166568025) is cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone is C[C@@H](c1ncnn1-c1ncccn1)N(C)c1ncnc2c(C(F)(F)F)cc(C(=O)C3CC3)cc12.
What is the InChIKey of cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone?
The InChIKey is LMMCYAPKCXWJLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F3N8O/c1-12(19-30-11-31-33(19)21-26-6-3-7-27-21)32(2)20-15-8-14(18(34)13-4-5-13)9-16(22(23,24)25)17(15)28-10-29-20/h3,6-13H,4-5H2,1-2H3/t12-/m0/s1.
What are the key properties of cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone?
cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone has a molecular weight of 468.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[methyl-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]methanone is sourced from PubChem (CID 166568025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).