N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine

C16H15F3N6 — CID 95609013

IUPACN-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCc1nc2n(n1)C[C@@H](Nc1nc(C(F)(F)F)nc3ccccc13)CC2
InChIInChI=1S/C16H15F3N6/c1-9-20-13-7-6-10(8-25(13)24-9)21-14-11-4-2-3-5-12(11)22-15(23-14)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyMQWIKKISBDQVEL-JTQLQIEISA-N
MW348.33 g/mol
LogP2.98
Rot. Bonds2

About N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine

N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 95609013) has the molecular formula C16H15F3N6 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID95609013
Molecular FormulaC16H15F3N6
Molecular Weight348.33 g/mol
Exact Mass348.13
IUPAC NameN-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCc1nc2n(n1)C[C@@H](Nc1nc(C(F)(F)F)nc3ccccc13)CC2
InChIInChI=1S/C16H15F3N6/c1-9-20-13-7-6-10(8-25(13)24-9)21-14-11-4-2-3-5-12(11)22-15(23-14)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyMQWIKKISBDQVEL-JTQLQIEISA-N
XLogP2.98
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine (CID 95609013) is N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine is Cc1nc2n(n1)C[C@@H](Nc1nc(C(F)(F)F)nc3ccccc13)CC2.
What is the InChIKey of N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is MQWIKKISBDQVEL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15F3N6/c1-9-20-13-7-6-10(8-25(13)24-9)21-14-11-4-2-3-5-12(11)22-15(23-14)16(17,18)19/h2-5,10H,6-8H2,1H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine?
N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 348.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 95609013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).