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

C22H19ClF3N5O — CID 11408590

IUPAC7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(OC3CC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C22H19ClF3N5O/c23-17-2-1-10-27-20(17)31-11-9-16-18(12-31)29-21(32-15-7-8-15)30-19(16)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,10,15H,7-9,11-12H2,(H,28,29,30)
InChIKeyMGYQXGILGSVJOZ-UHFFFAOYSA-N
MW461.88 g/mol
LogP5.39
Rot. Bonds5

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

7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11408590) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11408590
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(OC3CC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
InChIInChI=1S/C22H19ClF3N5O/c23-17-2-1-10-27-20(17)31-11-9-16-18(12-31)29-21(32-15-7-8-15)30-19(16)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,10,15H,7-9,11-12H2,(H,28,29,30)
InChIKeyMGYQXGILGSVJOZ-UHFFFAOYSA-N
XLogP5.39
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 55.39
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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11408590) is 7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2nc(OC3CC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.
What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MGYQXGILGSVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-17-2-1-10-27-20(17)31-11-9-16-18(12-31)29-21(32-15-7-8-15)30-19(16)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,10,15H,7-9,11-12H2,(H,28,29,30).
What are the key properties of 7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloro-2-pyridinyl)-2-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 461.88 g/mol, XLogP of 5.39, 5 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-cyclopropyloxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11408590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).