[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C22H24FN9 — CID 169379157

IUPAC[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(CN3CCCCCC3)c(F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H24FN9/c23-16-9-13(5-6-14(16)11-32-7-3-1-2-4-8-32)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h5-6,9,19H,1-4,7-8,11H2,(H6,26,27,28,29,30,31)
InChIKeyRSLWUJBOPXYDDS-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.57
Rot. Bonds3

About [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379157) has the molecular formula C22H24FN9 and a molecular weight of 433.50 g/mol. Its IUPAC name is [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379157
Molecular FormulaC22H24FN9
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(CN3CCCCCC3)c(F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H24FN9/c23-16-9-13(5-6-14(16)11-32-7-3-1-2-4-8-32)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h5-6,9,19H,1-4,7-8,11H2,(H6,26,27,28,29,30,31)
InChIKeyRSLWUJBOPXYDDS-UHFFFAOYSA-N
XLogP2.57
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.57
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-fluoro-4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379125
[5,7-diamino-6-cyano-4-[2-(piperidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378995
[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-fluoro-4-(propan-2-yloxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379174
[5,7-diamino-6-cyano-4-[4-[5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381419
[5,7-diamino-6-cyano-4-[4-(morpholin-4-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378966
[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379108
[5,7-diamino-6-cyano-4-(3-pyrrolidin-1-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379762
[5,7-diamino-6-cyano-4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379158
[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-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-6-cyano-4-(1-ethyl-2,3-dihydroindol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379592

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379157) is [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(CN3CCCCCC3)c(F)c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is RSLWUJBOPXYDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9/c23-16-9-13(5-6-14(16)11-32-7-3-1-2-4-8-32)19-17-18(26)15(10-24)20(27)30-21(17)31-22(29-19)28-12-25/h5-6,9,19H,1-4,7-8,11H2,(H6,26,27,28,29,30,31).
What are the key properties of [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 433.50 g/mol, XLogP of 2.57, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-[4-(azepan-1-ylmethyl)-3-fluorophenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).