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

C30H33F3N6O — CID 23537191

IUPACN-[4-tert-butyl-3-(3-pyrrolidin-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)cc1OCCCN1CCCC1
InChIInChI=1S/C30H33F3N6O/c1-29(2,3)22-10-9-21(17-25(22)40-15-7-14-39-12-4-5-13-39)38-28-27-24(36-19-37-28)16-20(18-35-27)26-23(30(31,32)33)8-6-11-34-26/h6,8-11,16-19H,4-5,7,12-15H2,1-3H3,(H,36,37,38)
InChIKeyGZXXWBLOHNMKJX-UHFFFAOYSA-N
MW550.63 g/mol
LogP7.01
Rot. Bonds8

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

N-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 23537191) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID23537191
Molecular FormulaC30H33F3N6O
Molecular Weight550.63 g/mol
Exact Mass550.27
IUPAC NameN-[4-tert-butyl-3-(3-pyrrolidin-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)cc1OCCCN1CCCC1
InChIInChI=1S/C30H33F3N6O/c1-29(2,3)22-10-9-21(17-25(22)40-15-7-14-39-12-4-5-13-39)38-28-27-24(36-19-37-28)16-20(18-35-27)26-23(30(31,32)33)8-6-11-34-26/h6,8-11,16-19H,4-5,7,12-15H2,1-3H3,(H,36,37,38)
InChIKeyGZXXWBLOHNMKJX-UHFFFAOYSA-N
XLogP7.01
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 57.01
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-pyrrolidin-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-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 23537191) is N-[4-tert-butyl-3-(3-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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)cc1OCCCN1CCCC1.
What is the InChIKey of N-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is GZXXWBLOHNMKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O/c1-29(2,3)22-10-9-21(17-25(22)40-15-7-14-39-12-4-5-13-39)38-28-27-24(36-19-37-28)16-20(18-35-27)26-23(30(31,32)33)8-6-11-34-26/h6,8-11,16-19H,4-5,7,12-15H2,1-3H3,(H,36,37,38).
What are the key properties of N-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
N-[4-tert-butyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 550.63 g/mol, XLogP of 7.01, 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-pyrrolidin-1-ylpropoxy)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 23537191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).