[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C17H13F3N8O — CID 169380107

IUPAC[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3N8O/c1-29-13-7(3-2-4-9(13)17(18,19)20)12-10-11(23)8(5-21)14(24)27-15(10)28-16(26-12)25-6-22/h2-4,12H,1H3,(H6,23,24,25,26,27,28)
InChIKeyQELRFSHEISEEOA-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.09
Rot. Bonds2

About [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380107) has the molecular formula C17H13F3N8O and a molecular weight of 402.34 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380107
Molecular FormulaC17H13F3N8O
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cccc1C(F)(F)F
InChIInChI=1S/C17H13F3N8O/c1-29-13-7(3-2-4-9(13)17(18,19)20)12-10-11(23)8(5-21)14(24)27-15(10)28-16(26-12)25-6-22/h2-4,12H,1H3,(H6,23,24,25,26,27,28)
InChIKeyQELRFSHEISEEOA-UHFFFAOYSA-N
XLogP2.09
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[5,7-diamino-6-cyano-4-[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380225
[5,7-diamino-6-cyano-4-(3,5-difluoro-2-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379648
[5,7-diamino-6-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380062
[5,7-diamino-6-cyano-4-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380204
[5,7-diamino-6-cyano-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380941
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[5,7-diamino-4-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381412
[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[2-[(dimethylamino)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380365
[5,7-diamino-6-cyano-4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380470
[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379860
[5,7-diamino-6-cyano-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380943

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380107) is [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cccc1C(F)(F)F.
What is the InChIKey of [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is QELRFSHEISEEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N8O/c1-29-13-7(3-2-4-9(13)17(18,19)20)12-10-11(23)8(5-21)14(24)27-15(10)28-16(26-12)25-6-22/h2-4,12H,1H3,(H6,23,24,25,26,27,28).
What are the key properties of [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 402.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).