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

C26H21ClF3N5O — CID 11214414

IUPAC7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COc3ccccc3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C26H21ClF3N5O/c27-21-7-4-13-31-25(21)35-14-12-20-22(15-35)33-23(16-36-19-5-2-1-3-6-19)34-24(20)32-18-10-8-17(9-11-18)26(28,29)30/h1-11,13H,12,14-16H2,(H,32,33,34)
InChIKeyWOLBVVIUEJJRKB-UHFFFAOYSA-N
MW511.94 g/mol
LogP6.43
Rot. Bonds6

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

7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11214414) has the molecular formula C26H21ClF3N5O and a molecular weight of 511.94 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11214414
Molecular FormulaC26H21ClF3N5O
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(COc3ccccc3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C26H21ClF3N5O/c27-21-7-4-13-31-25(21)35-14-12-20-22(15-35)33-23(16-36-19-5-2-1-3-6-19)34-24(20)32-18-10-8-17(9-11-18)26(28,29)30/h1-11,13H,12,14-16H2,(H,32,33,34)
InChIKeyWOLBVVIUEJJRKB-UHFFFAOYSA-N
XLogP6.43
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-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-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11214414) is 7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-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-(phenoxymethyl)-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-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2nc(COc3ccccc3)nc3c2CCN(c2ncccc2Cl)C3)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is WOLBVVIUEJJRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O/c27-21-7-4-13-31-25(21)35-14-12-20-22(15-35)33-23(16-36-19-5-2-1-3-6-19)34-24(20)32-18-10-8-17(9-11-18)26(28,29)30/h1-11,13H,12,14-16H2,(H,32,33,34).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 511.94 g/mol, XLogP of 6.43, 6 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-(phenoxymethyl)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11214414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).