N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide

C20H24N6O3 — CID 154745116

IUPACN-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1c(NCc2cccc(NC(=O)C3CCCC3)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N6O3/c1-25-15-16(26(2)20(29)24-18(15)28)23-19(25)21-11-12-6-5-9-14(10-12)22-17(27)13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,21,23)(H,22,27)(H,24,28,29)
InChIKeyAWMCEZWPOGSQCL-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.70
Rot. Bonds5

About N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 154745116) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID154745116
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1c(NCc2cccc(NC(=O)C3CCCC3)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H24N6O3/c1-25-15-16(26(2)20(29)24-18(15)28)23-19(25)21-11-12-6-5-9-14(10-12)22-17(27)13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,21,23)(H,22,27)(H,24,28,29)
InChIKeyAWMCEZWPOGSQCL-UHFFFAOYSA-N
XLogP1.70
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 137261469
N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133303678
N-[3-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335548
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclopentanecarboxamide
CID 110916589
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133396952
N-[3-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335550
N-[3-[[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 56799346
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894420
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[3-[[(4-acetamidophenyl)methylamino]methyl]phenyl]cyclopentanecarboxamide
CID 47052652
N-[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]cyclobutanecarboxamide;hydroiodide
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N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide (CID 154745116) is N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide is Cn1c(NCc2cccc(NC(=O)C3CCCC3)c2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is AWMCEZWPOGSQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-25-15-16(26(2)20(29)24-18(15)28)23-19(25)21-11-12-6-5-9-14(10-12)22-17(27)13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8,11H2,1-2H3,(H,21,23)(H,22,27)(H,24,28,29).
What are the key properties of N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 154745116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).