7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C28H25ClF4N6 — CID 11489806

IUPAC7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(Cc1cccc(F)c1)Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C28H25ClF4N6/c1-38(15-18-4-2-5-20(30)14-18)17-25-36-24-16-39(27-23(29)6-3-12-34-27)13-11-22(24)26(37-25)35-21-9-7-19(8-10-21)28(31,32)33/h2-10,12,14H,11,13,15-17H2,1H3,(H,35,36,37)
InChIKeyYMDBJVLMNWKIFT-UHFFFAOYSA-N
MW557.00 g/mol
LogP6.62
Rot. Bonds7

About 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11489806) has the molecular formula C28H25ClF4N6 and a molecular weight of 557.00 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11489806
Molecular FormulaC28H25ClF4N6
Molecular Weight557.00 g/mol
Exact Mass556.18
IUPAC Name7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(Cc1cccc(F)c1)Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C28H25ClF4N6/c1-38(15-18-4-2-5-20(30)14-18)17-25-36-24-16-39(27-23(29)6-3-12-34-27)13-11-22(24)26(37-25)35-21-9-7-19(8-10-21)28(31,32)33/h2-10,12,14H,11,13,15-17H2,1H3,(H,35,36,37)
InChIKeyYMDBJVLMNWKIFT-UHFFFAOYSA-N
XLogP6.62
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11489806) is 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CN(Cc1cccc(F)c1)Cc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is YMDBJVLMNWKIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF4N6/c1-38(15-18-4-2-5-20(30)14-18)17-25-36-24-16-39(27-23(29)6-3-12-34-27)13-11-22(24)26(37-25)35-21-9-7-19(8-10-21)28(31,32)33/h2-10,12,14H,11,13,15-17H2,1H3,(H,35,36,37).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 557.00 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-pyridinyl)-2-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11489806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).