7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C23H28N8O — CID 70692098

IUPAC7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H28N8O/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-25-14-16-11-19(13-24)31(21(16)27-23)18-5-3-4-6-18/h11-12,14-15,18H,3-10H2,1-2H3,(H,25,26,27)
InChIKeyQJOLFMLQXIPTTF-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.89
Rot. Bonds4

About 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 70692098) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID70692098
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H28N8O/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-25-14-16-11-19(13-24)31(21(16)27-23)18-5-3-4-6-18/h11-12,14-15,18H,3-10H2,1-2H3,(H,25,26,27)
InChIKeyQJOLFMLQXIPTTF-UHFFFAOYSA-N
XLogP2.89
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 70692098) is 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CN1CCN(C(=O)c2cc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is QJOLFMLQXIPTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-25-14-16-11-19(13-24)31(21(16)27-23)18-5-3-4-6-18/h11-12,14-15,18H,3-10H2,1-2H3,(H,25,26,27).
What are the key properties of 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 432.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 70692098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).