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

C23H25N7O2 — CID 137274748

IUPACN-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N7O2/c1-23(2,3)30-19-18(14-26-30)20(31)28-22(27-19)25-13-15-5-7-17(8-6-15)29(4)21(32)16-9-11-24-12-10-16/h5-12,14H,13H2,1-4H3,(H2,25,27,28,31)
InChIKeySCTKWTRONCPPPI-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.16
Rot. Bonds5

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

N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide (PubChem CID 137274748) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
PubChem CID137274748
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC NameN-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
SMILESCN(C(=O)c1ccncc1)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N7O2/c1-23(2,3)30-19-18(14-26-30)20(31)28-22(27-19)25-13-15-5-7-17(8-6-15)29(4)21(32)16-9-11-24-12-10-16/h5-12,14H,13H2,1-4H3,(H2,25,27,28,31)
InChIKeySCTKWTRONCPPPI-UHFFFAOYSA-N
XLogP3.16
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 137261176
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
N,N-dimethyl-4-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzamide
CID 137272700
1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
N-tert-butyl-2-[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 137260856
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide (CID 137274748) is N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide is CN(C(=O)c1ccncc1)c1ccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide?
The InChIKey is SCTKWTRONCPPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-23(2,3)30-19-18(14-26-30)20(31)28-22(27-19)25-13-15-5-7-17(8-6-15)29(4)21(32)16-9-11-24-12-10-16/h5-12,14H,13H2,1-4H3,(H2,25,27,28,31).
What are the key properties of N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide?
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 137274748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).