4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C27H21N5O — CID 11962688

IUPAC4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c[nH]c2c(Oc3ccc(C4CC4)c4ccccc34)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C27H21N5O/c1-16-15-29-25-24(16)31-27(30-19-10-6-17(14-28)7-11-19)32-26(25)33-23-13-12-20(18-8-9-18)21-4-2-3-5-22(21)23/h2-7,10-13,15,18,29H,8-9H2,1H3,(H,30,31,32)
InChIKeyLORVYADOMYSJHZ-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.70
Rot. Bonds5

About 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11962688) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID11962688
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC Name4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1c[nH]c2c(Oc3ccc(C4CC4)c4ccccc34)nc(Nc3ccc(C#N)cc3)nc12
InChIInChI=1S/C27H21N5O/c1-16-15-29-25-24(16)31-27(30-19-10-6-17(14-28)7-11-19)32-26(25)33-23-13-12-20(18-8-9-18)21-4-2-3-5-22(21)23/h2-7,10-13,15,18,29H,8-9H2,1H3,(H,30,31,32)
InChIKeyLORVYADOMYSJHZ-UHFFFAOYSA-N
XLogP6.70
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-(2-(4-Cyanophenylamino)-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylbenzonitrile
CID 11954403
4-[[2-(4-cyano-3-fluoro-anilino)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethyl-benzonitrile
CID 155567751
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrrolo[3,2-c]pyridine
CID 74223725
2-(4,6-dimethylpyrimidin-5-yl)-5-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)benzonitrile
CID 74223776
6-methyl-5-[2-methyl-4-(1H-pyrrolo[3,2-c]pyridin-4-yloxy)phenyl]pyrimidine-4-carbonitrile
CID 86767096
6-Methyl-7-[3-(4-methylpiperazin-1-yl)-propoxy]-4-(1H-benzimidazole-2-ylamino)-quinoline-3-carbonitrile
CID 44586570
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-3-isocyano-1H-pyrrolo[3,2-c]pyridine
CID 86767083
US10077272, Example 12
CID 118478158
US10077272, Example 2
CID 118478160
US10072001, Example 301
CID 118537490
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-difluorophenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-fluorobenzonitrile
CID 171347439
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 171348833

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 11962688) is 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1c[nH]c2c(Oc3ccc(C4CC4)c4ccccc34)nc(Nc3ccc(C#N)cc3)nc12.
What is the InChIKey of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LORVYADOMYSJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-16-15-29-25-24(16)31-27(30-19-10-6-17(14-28)7-11-19)32-26(25)33-23-13-12-20(18-8-9-18)21-4-2-3-5-22(21)23/h2-7,10-13,15,18,29H,8-9H2,1H3,(H,30,31,32).
What are the key properties of 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 6.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclopropylnaphthalen-1-yl)oxy-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11962688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).