N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C31H35F3N6O — CID 23537183

IUPACN-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1OCCCN1CCCCC1
InChIInChI=1S/C31H35F3N6O/c1-30(2,3)23-11-10-22(18-26(23)41-16-8-15-40-13-5-4-6-14-40)39-29-28-25(37-20-38-29)17-21(19-36-28)27-24(31(32,33)34)9-7-12-35-27/h7,9-12,17-20H,4-6,8,13-16H2,1-3H3,(H,37,38,39)
InChIKeyHIHSDHRGAGDWTH-UHFFFAOYSA-N
MW564.66 g/mol
LogP7.40
Rot. Bonds8

About N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537183) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID23537183
Molecular FormulaC31H35F3N6O
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC NameN-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1OCCCN1CCCCC1
InChIInChI=1S/C31H35F3N6O/c1-30(2,3)23-11-10-22(18-26(23)41-16-8-15-40-13-5-4-6-14-40)39-29-28-25(37-20-38-29)17-21(19-36-28)27-24(31(32,33)34)9-7-12-35-27/h7,9-12,17-20H,4-6,8,13-16H2,1-3H3,(H,37,38,39)
InChIKeyHIHSDHRGAGDWTH-UHFFFAOYSA-N
XLogP7.40
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537183) is N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is CC(C)(C)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1OCCCN1CCCCC1.
What is the InChIKey of N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is HIHSDHRGAGDWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-30(2,3)23-11-10-22(18-26(23)41-16-8-15-40-13-5-4-6-14-40)39-29-28-25(37-20-38-29)17-21(19-36-28)27-24(31(32,33)34)9-7-12-35-27/h7,9-12,17-20H,4-6,8,13-16H2,1-3H3,(H,37,38,39).
What are the key properties of N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 564.66 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-(3-piperidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).