(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol

C22H22F3N5O — CID 25032423

IUPAC(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)cc4)c3C2)nc1
InChIInChI=1S/C22H22F3N5O/c1-14-2-7-20(26-10-14)30-9-8-18-17(11-30)21(28-13-27-18)29-19(12-31)15-3-5-16(6-4-15)22(23,24)25/h2-7,10,13,19,31H,8-9,11-12H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyXTUGYSDHPHABIN-LJQANCHMSA-N
MW429.45 g/mol
LogP3.91
Rot. Bonds5

About (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol

(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 25032423) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID25032423
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)cc4)c3C2)nc1
InChIInChI=1S/C22H22F3N5O/c1-14-2-7-20(26-10-14)30-9-8-18-17(11-30)21(28-13-27-18)29-19(12-31)15-3-5-16(6-4-15)22(23,24)25/h2-7,10,13,19,31H,8-9,11-12H2,1H3,(H,27,28,29)/t19-/m1/s1
InChIKeyXTUGYSDHPHABIN-LJQANCHMSA-N
XLogP3.91
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol (CID 25032423) is (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol is Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)cc4)c3C2)nc1.
What is the InChIKey of (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is XTUGYSDHPHABIN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-14-2-7-20(26-10-14)30-9-8-18-17(11-30)21(28-13-27-18)29-19(12-31)15-3-5-16(6-4-15)22(23,24)25/h2-7,10,13,19,31H,8-9,11-12H2,1H3,(H,27,28,29)/t19-/m1/s1.
What are the key properties of (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol?
(2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 429.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-2-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 25032423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).