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

C16H12FN9O2 — CID 169380998

IUPAC[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCc1c([N+](=O)[O-])ccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C16H12FN9O2/c1-6-9(26(27)28)3-2-8(17)10(6)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13H,1H3,(H6,20,21,22,23,24,25)
InChIKeyNVEXFDDCNVGBQQ-UHFFFAOYSA-N
MW381.33 g/mol
LogP1.41
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380998) has the molecular formula C16H12FN9O2 and a molecular weight of 381.33 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380998
Molecular FormulaC16H12FN9O2
Molecular Weight381.33 g/mol
Exact Mass381.11
IUPAC Name[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCc1c([N+](=O)[O-])ccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C16H12FN9O2/c1-6-9(26(27)28)3-2-8(17)10(6)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13H,1H3,(H6,20,21,22,23,24,25)
InChIKeyNVEXFDDCNVGBQQ-UHFFFAOYSA-N
XLogP1.41
TPSA192.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5,7-diamino-6-cyano-4-(5-fluoro-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378586
[5,7-diamino-6-cyano-4-(3-cyano-4-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380800
[5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379782
[5,7-diamino-6-cyano-4-(2,3,4,5,6-pentamethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379326
[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380937
[5,7-diamino-6-cyano-4-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381372
[5,7-diamino-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
[5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379456
[5,7-diamino-6-cyano-4-(5-morpholin-4-yl-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380085
[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379821
[5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381402
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380998) is [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is Cc1c([N+](=O)[O-])ccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21.
What is the InChIKey of [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is NVEXFDDCNVGBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN9O2/c1-6-9(26(27)28)3-2-8(17)10(6)13-11-12(20)7(4-18)14(21)24-15(11)25-16(23-13)22-5-19/h2-3,13H,1H3,(H6,20,21,22,23,24,25).
What are the key properties of [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 381.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).