(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C24H29N7O3 — CID 175255438

IUPAC(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(CNc2nc(C3CNCCO3)nc3c2ncn3C2CCCC2)c1)NO
InChIInChI=1S/C24H29N7O3/c32-20(30-33)9-8-16-4-3-5-17(12-16)13-26-23-21-24(31(15-27-21)18-6-1-2-7-18)29-22(28-23)19-14-25-10-11-34-19/h3-5,8-9,12,15,18-19,25,33H,1-2,6-7,10-11,13-14H2,(H,30,32)(H,26,28,29)/b9-8+
InChIKeyNECDQRSQGVCYOO-CMDGGOBGSA-N
MW463.54 g/mol
LogP2.73
Rot. Bonds7

About (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 175255438) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID175255438
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(CNc2nc(C3CNCCO3)nc3c2ncn3C2CCCC2)c1)NO
InChIInChI=1S/C24H29N7O3/c32-20(30-33)9-8-16-4-3-5-17(12-16)13-26-23-21-24(31(15-27-21)18-6-1-2-7-18)29-22(28-23)19-14-25-10-11-34-19/h3-5,8-9,12,15,18-19,25,33H,1-2,6-7,10-11,13-14H2,(H,30,32)(H,26,28,29)/b9-8+
InChIKeyNECDQRSQGVCYOO-CMDGGOBGSA-N
XLogP2.73
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 175255438) is (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(CNc2nc(C3CNCCO3)nc3c2ncn3C2CCCC2)c1)NO.
What is the InChIKey of (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is NECDQRSQGVCYOO-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H29N7O3/c32-20(30-33)9-8-16-4-3-5-17(12-16)13-26-23-21-24(31(15-27-21)18-6-1-2-7-18)29-22(28-23)19-14-25-10-11-34-19/h3-5,8-9,12,15,18-19,25,33H,1-2,6-7,10-11,13-14H2,(H,30,32)(H,26,28,29)/b9-8+.
What are the key properties of (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 463.54 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(9-cyclopentyl-2-morpholin-2-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 175255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).