6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane

C22H24F5N5O3 — CID 142381218

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane
SMILESC1CCOCC1.COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F5N5O2.C5H10O/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22;1-2-4-6-5-3-1/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27);1-5H2
InChIKeyPLBJXJSOSPDYRX-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.73
Rot. Bonds5

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane (PubChem CID 142381218) has the molecular formula C22H24F5N5O3 and a molecular weight of 501.46 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane
PubChem CID142381218
Molecular FormulaC22H24F5N5O3
Molecular Weight501.46 g/mol
Exact Mass501.18
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane
SMILESC1CCOCC1.COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F
InChIInChI=1S/C17H14F5N5O2.C5H10O/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22;1-2-4-6-5-3-1/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27);1-5H2
InChIKeyPLBJXJSOSPDYRX-UHFFFAOYSA-N
XLogP4.73
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 142381219
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2-methoxyethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139395868
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxan-4-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179912
8-N-cyclopropyl-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 139396194
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180014
6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-N-(oxolan-3-yl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135180995
N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2,2,2-trifluoroethylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide
CID 139385350
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-ylmethyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179900
6-(2,6-difluoro-3,5-dimethoxyphenyl)-2-methylsulfanyl-N-(oxolan-2-ylmethyl)pyrido[3,4-d]pyrimidin-8-amine
CID 139385526
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-ethyl-2-N-methylpyrido[3,4-d]pyrimidine-2,8-diamine;oxolane
CID 142381362
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-N-(oxetan-3-yl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 135179910
[8-(cyclopropylmethylamino)-6-(2,6-difluoro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]-(oxolan-3-yl)azanide
CID 142380933

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane (CID 142381218) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane is C1CCOCC1.COc1cc(OC)c(F)c(-c2cc3cnc(N)nc3c(NCC(F)(F)F)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane?
The InChIKey is PLBJXJSOSPDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O2.C5H10O/c1-28-9-4-10(29-2)13(19)11(12(9)18)8-3-7-5-24-16(23)27-14(7)15(26-8)25-6-17(20,21)22;1-2-4-6-5-3-1/h3-5H,6H2,1-2H3,(H,25,26)(H2,23,24,27);1-5H2.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane has a molecular weight of 501.46 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-N-(2,2,2-trifluoroethyl)pyrido[3,4-d]pyrimidine-2,8-diamine;oxane is sourced from PubChem (CID 142381218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).