7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

C25H22ClF3N6O — CID 162580336

IUPAC7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CCO1
InChIInChI=1S/C25H22ClF3N6O/c1-15-13-35(9-10-36-15)14-21-33-20-11-16(22-19(26)3-2-8-30-22)12-31-23(20)24(34-21)32-18-6-4-17(5-7-18)25(27,28)29/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,32,33,34)/t15-/m0/s1
InChIKeyFJJICWDNJNYIKP-HNNXBMFYSA-N
MW514.94 g/mol
LogP5.72
Rot. Bonds5

About 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 162580336) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID162580336
Molecular FormulaC25H22ClF3N6O
Molecular Weight514.94 g/mol
Exact Mass514.15
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESC[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CCO1
InChIInChI=1S/C25H22ClF3N6O/c1-15-13-35(9-10-36-15)14-21-33-20-11-16(22-19(26)3-2-8-30-22)12-31-23(20)24(34-21)32-18-6-4-17(5-7-18)25(27,28)29/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,32,33,34)/t15-/m0/s1
InChIKeyFJJICWDNJNYIKP-HNNXBMFYSA-N
XLogP5.72
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 162580336) is 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is C[C@H]1CN(Cc2nc(Nc3ccc(C(F)(F)F)cc3)c3ncc(-c4ncccc4Cl)cc3n2)CCO1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is FJJICWDNJNYIKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c1-15-13-35(9-10-36-15)14-21-33-20-11-16(22-19(26)3-2-8-30-22)12-31-23(20)24(34-21)32-18-6-4-17(5-7-18)25(27,28)29/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,32,33,34)/t15-/m0/s1.
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 514.94 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[[(2S)-2-methylmorpholin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 162580336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).