N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C27H27F3N6O2 — CID 23537178

IUPACN-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(CCOc2cccc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)cnc34)c2)CC(C)O1
InChIInChI=1S/C27H27F3N6O2/c1-17-14-36(15-18(2)38-17)9-10-37-21-6-3-5-20(12-21)35-26-25-23(33-16-34-26)11-19(13-32-25)24-22(27(28,29)30)7-4-8-31-24/h3-8,11-13,16-18H,9-10,14-15H2,1-2H3,(H,33,34,35)
InChIKeyMPVUUMMZKAQLQE-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537178) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID23537178
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC1CN(CCOc2cccc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)cnc34)c2)CC(C)O1
InChIInChI=1S/C27H27F3N6O2/c1-17-14-36(15-18(2)38-17)9-10-37-21-6-3-5-20(12-21)35-26-25-23(33-16-34-26)11-19(13-32-25)24-22(27(28,29)30)7-4-8-31-24/h3-8,11-13,16-18H,9-10,14-15H2,1-2H3,(H,33,34,35)
InChIKeyMPVUUMMZKAQLQE-UHFFFAOYSA-N
XLogP5.34
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537178) is N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC1CN(CCOc2cccc(Nc3ncnc4cc(-c5ncccc5C(F)(F)F)cnc34)c2)CC(C)O1.
What is the InChIKey of N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is MPVUUMMZKAQLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-17-14-36(15-18(2)38-17)9-10-37-21-6-3-5-20(12-21)35-26-25-23(33-16-34-26)11-19(13-32-25)24-22(27(28,29)30)7-4-8-31-24/h3-8,11-13,16-18H,9-10,14-15H2,1-2H3,(H,33,34,35).
What are the key properties of N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 524.55 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).