N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine

C23H21F3N8O — CID 86716758

IUPACN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccc(C(F)(F)F)n4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C23H21F3N8O/c1-35-16-13-28-12-15-20(16)22(34-9-7-27-8-10-34)33-21(30-15)14-5-6-29-19(11-14)32-18-4-2-3-17(31-18)23(24,25)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,31,32)
InChIKeyGDHYWZLZMMHUQC-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.66
Rot. Bonds5

About N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine

N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 86716758) has the molecular formula C23H21F3N8O and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID86716758
Molecular FormulaC23H21F3N8O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC NameN-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCOc1cncc2nc(-c3ccnc(Nc4cccc(C(F)(F)F)n4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C23H21F3N8O/c1-35-16-13-28-12-15-20(16)22(34-9-7-27-8-10-34)33-21(30-15)14-5-6-29-19(11-14)32-18-4-2-3-17(31-18)23(24,25)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,31,32)
InChIKeyGDHYWZLZMMHUQC-UHFFFAOYSA-N
XLogP3.66
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine (CID 86716758) is N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine is COc1cncc2nc(-c3ccnc(Nc4cccc(C(F)(F)F)n4)c3)nc(N3CCNCC3)c12.
What is the InChIKey of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is GDHYWZLZMMHUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O/c1-35-16-13-28-12-15-20(16)22(34-9-7-27-8-10-34)33-21(30-15)14-5-6-29-19(11-14)32-18-4-2-3-17(31-18)23(24,25)26/h2-6,11-13,27H,7-10H2,1H3,(H,29,31,32).
What are the key properties of N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine?
N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 482.47 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 86716758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).