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

C22H25FN8O — CID 169379108

IUPAC[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCCCCOCc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1F
InChIInChI=1S/C22H25FN8O/c1-2-3-4-5-8-32-11-14-7-6-13(9-16(14)23)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h6-7,9,19H,2-5,8,11H2,1H3,(H6,26,27,28,29,30,31)
InChIKeyIHQBKDXAHBPTCQ-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.30
Rot. Bonds8

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

[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379108) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379108
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCCCCOCc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1F
InChIInChI=1S/C22H25FN8O/c1-2-3-4-5-8-32-11-14-7-6-13(9-16(14)23)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h6-7,9,19H,2-5,8,11H2,1H3,(H6,26,27,28,29,30,31)
InChIKeyIHQBKDXAHBPTCQ-UHFFFAOYSA-N
XLogP3.30
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-4-(propan-2-yloxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379174
[5,7-diamino-6-cyano-4-[3-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379125
[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379031
[5,7-diamino-6-cyano-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379327
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-6-cyano-4-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[5,7-diamino-6-cyano-4-(3-propylsulfanylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379063
[5,7-diamino-6-cyano-4-(3-ethyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381430
[5,7-diamino-6-cyano-4-[4-(3-cyanopropoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380487
[5,7-diamino-6-cyano-4-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379658
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-6-cyano-4-(3-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381263

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379108) is [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCCCCCOCc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1F.
What is the InChIKey of [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is IHQBKDXAHBPTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-2-3-4-5-8-32-11-14-7-6-13(9-16(14)23)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h6-7,9,19H,2-5,8,11H2,1H3,(H6,26,27,28,29,30,31).
What are the key properties of [5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 436.50 g/mol, XLogP of 3.30, 8 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-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).