N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide

C21H17N9O2S — CID 169380395

IUPACN-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESN#CNC1=NC(c2cccc(NS(=O)(=O)c3ccccc3)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C21H17N9O2S/c22-10-15-17(24)16-18(27-21(26-11-23)29-20(16)28-19(15)25)12-5-4-6-13(9-12)30-33(31,32)14-7-2-1-3-8-14/h1-9,18,30H,(H6,24,25,26,27,28,29)
InChIKeySLHGPLLVLGYKBI-UHFFFAOYSA-N
MW459.50 g/mol
LogP1.86
Rot. Bonds4

About N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide

N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (PubChem CID 169380395) has the molecular formula C21H17N9O2S and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
PubChem CID169380395
Molecular FormulaC21H17N9O2S
Molecular Weight459.50 g/mol
Exact Mass459.12
IUPAC NameN-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
SMILESN#CNC1=NC(c2cccc(NS(=O)(=O)c3ccccc3)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C21H17N9O2S/c22-10-15-17(24)16-18(27-21(26-11-23)29-20(16)28-19(15)25)12-5-4-6-13(9-12)30-33(31,32)14-7-2-1-3-8-14/h1-9,18,30H,(H6,24,25,26,27,28,29)
InChIKeySLHGPLLVLGYKBI-UHFFFAOYSA-N
XLogP1.86
TPSA195.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-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
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379634
[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-(1-propan-2-ylindol-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380359
[5,7-diamino-6-cyano-4-(2-oxobenzimidazol-4-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380842
[5,7-diamino-6-cyano-4-[2-(3-cyanophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379404
[5,7-diamino-6-cyano-4-(2-hydroxy-5-phenyldiazenylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381175
2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 169379603
[5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379968
5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
CID 169380102

Frequently Asked Questions

What is the IUPAC name of N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide (CID 169380395) is N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is N#CNC1=NC(c2cccc(NS(=O)(=O)c3ccccc3)c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is SLHGPLLVLGYKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O2S/c22-10-15-17(24)16-18(27-21(26-11-23)29-20(16)28-19(15)25)12-5-4-6-13(9-12)30-33(31,32)14-7-2-1-3-8-14/h1-9,18,30H,(H6,24,25,26,27,28,29).
What are the key properties of N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide?
N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 459.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 169380395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).