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

C23H19N9O2 — CID 169380911

IUPACbenzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate
SMILESN#CNC1=NC(c2ccc(NC(=O)OCc3ccccc3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C23H19N9O2/c24-10-16-18(26)17-19(30-22(28-12-25)32-21(17)31-20(16)27)14-6-8-15(9-7-14)29-23(33)34-11-13-4-2-1-3-5-13/h1-9,19H,11H2,(H,29,33)(H6,26,27,28,30,31,32)
InChIKeyIKAAHWGDBPPWGN-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.81
Rot. Bonds4

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

benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 169380911) has the molecular formula C23H19N9O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate
PubChem CID169380911
Molecular FormulaC23H19N9O2
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Namebenzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate
SMILESN#CNC1=NC(c2ccc(NC(=O)OCc3ccccc3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C23H19N9O2/c24-10-16-18(26)17-19(30-22(28-12-25)32-21(17)31-20(16)27)14-6-8-15(9-7-14)29-23(33)34-11-13-4-2-1-3-5-13/h1-9,19H,11H2,(H,29,33)(H6,26,27,28,30,31,32)
InChIKeyIKAAHWGDBPPWGN-UHFFFAOYSA-N
XLogP2.81
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.81
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-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[5,7-diamino-6-cyano-4-(3-nitro-4-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381103
[5,7-diamino-6-cyano-4-[4-(diethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378498
4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 169379608
[5,7-diamino-6-cyano-4-[4-(dimethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378474
methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate
CID 169381165
[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379906
[5,7-diamino-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381067
[5,7-diamino-6-cyano-4-[3-(cyclohexylmethoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379101
[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
CID 169378799
N-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 169380395
4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid
CID 169379797

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate (CID 169380911) is benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate is N#CNC1=NC(c2ccc(NC(=O)OCc3ccccc3)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate?
The InChIKey is IKAAHWGDBPPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O2/c24-10-16-18(26)17-19(30-22(28-12-25)32-21(17)31-20(16)27)14-6-8-15(9-7-14)29-23(33)34-11-13-4-2-1-3-5-13/h1-9,19H,11H2,(H,29,33)(H6,26,27,28,30,31,32).
What are the key properties of benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate?
benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 453.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 169380911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).