6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C24H18F5N9O — CID 67162727

IUPAC6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC(F)F)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1
InChIInChI=1S/C24H18F5N9O/c25-22(26)39-18-6-3-14(9-32-18)17-8-15(7-13-1-4-16(5-2-13)38-12-31-11-34-38)19-20(35-17)21(37-23(30)36-19)33-10-24(27,28)29/h1-6,8-9,11-12,22H,7,10H2,(H3,30,33,36,37)
InChIKeyQRLDAQKQOUMITQ-UHFFFAOYSA-N
MW543.46 g/mol
LogP4.42
Rot. Bonds8

About 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67162727) has the molecular formula C24H18F5N9O and a molecular weight of 543.46 g/mol. Its IUPAC name is 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID67162727
Molecular FormulaC24H18F5N9O
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC Name6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESNc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC(F)F)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1
InChIInChI=1S/C24H18F5N9O/c25-22(26)39-18-6-3-14(9-32-18)17-8-15(7-13-1-4-16(5-2-13)38-12-31-11-34-38)19-20(35-17)21(37-23(30)36-19)33-10-24(27,28)29/h1-6,8-9,11-12,22H,7,10H2,(H3,30,33,36,37)
InChIKeyQRLDAQKQOUMITQ-UHFFFAOYSA-N
XLogP4.42
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 67162727) is 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is Nc1nc(NCC(F)(F)F)c2nc(-c3ccc(OC(F)F)nc3)cc(Cc3ccc(-n4cncn4)cc3)c2n1.
What is the InChIKey of 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QRLDAQKQOUMITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N9O/c25-22(26)39-18-6-3-14(9-32-18)17-8-15(7-13-1-4-16(5-2-13)38-12-31-11-34-38)19-20(35-17)21(37-23(30)36-19)33-10-24(27,28)29/h1-6,8-9,11-12,22H,7,10H2,(H3,30,33,36,37).
What are the key properties of 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 543.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(difluoromethoxy)-3-pyridinyl]-8-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).