N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide

C23H30N6O2 — CID 137261469

IUPACN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3cccc(NC(=O)C4CCCCC4)c3)nc21
InChIInChI=1S/C23H30N6O2/c1-23(2,3)29-19-18(14-25-29)21(31)28-22(27-19)24-13-15-8-7-11-17(12-15)26-20(30)16-9-5-4-6-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3,(H,26,30)(H2,24,27,28,31)
InChIKeyURYODLFLFHOTFO-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.01
Rot. Bonds5

About N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide

N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide (PubChem CID 137261469) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
PubChem CID137261469
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC NameN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3cccc(NC(=O)C4CCCCC4)c3)nc21
InChIInChI=1S/C23H30N6O2/c1-23(2,3)29-19-18(14-25-29)21(31)28-22(27-19)24-13-15-8-7-11-17(12-15)26-20(30)16-9-5-4-6-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3,(H,26,30)(H2,24,27,28,31)
InChIKeyURYODLFLFHOTFO-UHFFFAOYSA-N
XLogP4.01
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 154745116
1-tert-butyl-6-(3-cyclohexylpropylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261091
N-[3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133303678
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 137262172
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 133396952
N-[3-[[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 56799346
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
CID 89365717
CID 89365717

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide (CID 137261469) is N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide is CC(C)(C)n1ncc2c(=O)[nH]c(NCc3cccc(NC(=O)C4CCCCC4)c3)nc21.
What is the InChIKey of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide?
The InChIKey is URYODLFLFHOTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-23(2,3)29-19-18(14-25-29)21(31)28-22(27-19)24-13-15-8-7-11-17(12-15)26-20(30)16-9-5-4-6-10-16/h7-8,11-12,14,16H,4-6,9-10,13H2,1-3H3,(H,26,30)(H2,24,27,28,31).
What are the key properties of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide?
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide has a molecular weight of 422.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 137261469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).