N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide

C23H27N9O — CID 166866550

IUPACN-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N=C\N)c1ccc(Nc2nc(NC3CCCCC3)c3c(C#N)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C23H27N9O/c1-26-20(28-13-25)14-8-9-17(18(10-14)33-2)30-23-31-21-19(15(11-24)12-27-21)22(32-23)29-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7H2,1-2H3,(H2,25,26,28)(H3,27,29,30,31,32)
InChIKeyAIEXEMWWZWKNKQ-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.69
Rot. Bonds6

About N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide

N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide (PubChem CID 166866550) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
PubChem CID166866550
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC NameN-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
SMILESC/N=C(\N=C\N)c1ccc(Nc2nc(NC3CCCCC3)c3c(C#N)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C23H27N9O/c1-26-20(28-13-25)14-8-9-17(18(10-14)33-2)30-23-31-21-19(15(11-24)12-27-21)22(32-23)29-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7H2,1-2H3,(H2,25,26,28)(H3,27,29,30,31,32)
InChIKeyAIEXEMWWZWKNKQ-UHFFFAOYSA-N
XLogP3.69
TPSA149.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide with MolForge

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Related Compounds

4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649051
4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648713
4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118991
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155691522
4-(cyclopentylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118917
2-[4-(1-cyclopropyl-4-hydroxy-4-methyl-1,4λ5-azaphosphinan-4-yl)-2-methoxyanilino]-4-(oxolan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 166863253
4-[(3,3-difluorocyclopentyl)amino]-2-[2-methoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155109121
4-(cyclopropylamino)-2-[5-fluoro-2-methoxy-4-(morpholine-4-carbonyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416410
2-[4-(4,4-difluoropyridine-1-carbonyl)-2-methoxyanilino]-4-[(1-methylcyclopropyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 151620004
4-(cyclohexylamino)-2-[[8-[4-(oxetan-3-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648771
4-(cyclohexylamino)-2-[[4-(morpholine-4-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648803
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide?
The IUPAC name of N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide (CID 166866550) is N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide.
What is the SMILES notation for N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide?
The canonical SMILES for N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide is C/N=C(\N=C\N)c1ccc(Nc2nc(NC3CCCCC3)c3c(C#N)c[nH]c3n2)c(OC)c1.
What is the InChIKey of N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide?
The InChIKey is AIEXEMWWZWKNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-26-20(28-13-25)14-8-9-17(18(10-14)33-2)30-23-31-21-19(15(11-24)12-27-21)22(32-23)29-16-6-4-3-5-7-16/h8-10,12-13,16H,3-7H2,1-2H3,(H2,25,26,28)(H3,27,29,30,31,32).
What are the key properties of N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide?
N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide has a molecular weight of 445.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 166866550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).