6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

C26H24F3N9O — CID 123575834

IUPAC6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NCC(F)(F)F)c3n2)cn1
InChIInChI=1S/C26H24F3N9O/c1-3-39-22-11-6-18(12-31-22)20-9-10-21-23(35-20)24(32-13-26(27,28)29)37-25(36-21)34-16(2)17-4-7-19(8-5-17)38-15-30-14-33-38/h4-12,14-16H,3,13H2,1-2H3,(H2,32,34,36,37)/t16-/m1/s1/i1D3,3D2
InChIKeyDZBYFXLIHHNDEO-VAKBLAKQSA-N
MW540.56 g/mol
LogP5.21
Rot. Bonds10

About 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine

6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 123575834) has the molecular formula C26H24F3N9O and a molecular weight of 540.56 g/mol. Its IUPAC name is 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID123575834
Molecular FormulaC26H24F3N9O
Molecular Weight540.56 g/mol
Exact Mass540.24
IUPAC Name6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NCC(F)(F)F)c3n2)cn1
InChIInChI=1S/C26H24F3N9O/c1-3-39-22-11-6-18(12-31-22)20-9-10-21-23(35-20)24(32-13-26(27,28)29)37-25(36-21)34-16(2)17-4-7-19(8-5-17)38-15-30-14-33-38/h4-12,14-16H,3,13H2,1-2H3,(H2,32,34,36,37)/t16-/m1/s1/i1D3,3D2
InChIKeyDZBYFXLIHHNDEO-VAKBLAKQSA-N
XLogP5.21
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-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-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine (CID 123575834) is 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is [2H]C([2H])([2H])C([2H])([2H])Oc1ccc(-c2ccc3nc(N[C@H](C)c4ccc(-n5cncn5)cc4)nc(NCC(F)(F)F)c3n2)cn1.
What is the InChIKey of 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DZBYFXLIHHNDEO-VAKBLAKQSA-N. The full InChI is InChI=1S/C26H24F3N9O/c1-3-39-22-11-6-18(12-31-22)20-9-10-21-23(35-20)24(32-13-26(27,28)29)37-25(36-21)34-16(2)17-4-7-19(8-5-17)38-15-30-14-33-38/h4-12,14-16H,3,13H2,1-2H3,(H2,32,34,36,37)/t16-/m1/s1/i1D3,3D2.
What are the key properties of 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine?
6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 540.56 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(1,1,2,2,2-pentadeuterioethoxy)-3-pyridinyl]-2-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 123575834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).