[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

C23H30N8O2 — CID 70692097

IUPAC[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-24-13-16-11-19(14-25-33)31(21(16)27-23)18-5-3-4-6-18/h11-15,18,33H,3-10H2,1-2H3,(H,24,26,27)/b25-14+
InChIKeyFGLDVWQEBUVALV-AFUMVMLFSA-N
MW450.55 g/mol
LogP2.82
Rot. Bonds5

About [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone

[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70692097) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70692097
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1
InChIInChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-24-13-16-11-19(14-25-33)31(21(16)27-23)18-5-3-4-6-18/h11-15,18,33H,3-10H2,1-2H3,(H,24,26,27)/b25-14+
InChIKeyFGLDVWQEBUVALV-AFUMVMLFSA-N
XLogP2.82
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70692097) is [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1.
What is the InChIKey of [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FGLDVWQEBUVALV-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(32)20-12-17(15-29(20)2)26-23-24-13-16-11-19(14-25-33)31(21(16)27-23)18-5-3-4-6-18/h11-15,18,33H,3-10H2,1-2H3,(H,24,26,27)/b25-14+.
What are the key properties of [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 450.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-cyclopentyl-6-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70692097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).