N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide

C21H28N6O2 — CID 137261208

IUPACN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C21H28N6O2/c1-6-13(2)18(28)24-15-9-7-8-14(10-15)11-22-20-25-17-16(19(29)26-20)12-23-27(17)21(3,4)5/h7-10,12-13H,6,11H2,1-5H3,(H,24,28)(H2,22,25,26,29)
InChIKeyMHZWIQIODCNVQV-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.47
Rot. Bonds6

About N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 137261208) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide
PubChem CID137261208
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1
InChIInChI=1S/C21H28N6O2/c1-6-13(2)18(28)24-15-9-7-8-14(10-15)11-22-20-25-17-16(19(29)26-20)12-23-27(17)21(3,4)5/h7-10,12-13H,6,11H2,1-5H3,(H,24,28)(H2,22,25,26,29)
InChIKeyMHZWIQIODCNVQV-UHFFFAOYSA-N
XLogP3.47
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide with MolForge

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Related Compounds

N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]cyclohexanecarboxamide
CID 137261469
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-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
1-tert-butyl-6-[(2,2-difluoro-2-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167780240
N-[4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-N-methylpyridine-4-carboxamide
CID 137274748
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137249009
1-tert-butyl-6-[2-(N-methylanilino)propylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261133
1-tert-butyl-6-(6-methylheptan-2-ylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262946
1-tert-butyl-6-[(2-hydroxy-1-phenylethyl)amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272755

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]-2-methylbutanamide?
The IUPAC name of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide (CID 137261208) is N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)c1.
What is the InChIKey of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is MHZWIQIODCNVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-6-13(2)18(28)24-15-9-7-8-14(10-15)11-22-20-25-17-16(19(29)26-20)12-23-27(17)21(3,4)5/h7-10,12-13H,6,11H2,1-5H3,(H,24,28)(H2,22,25,26,29).
What are the key properties of N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 396.50 g/mol, XLogP of 3.47, 6 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]-2-methylbutanamide is sourced from PubChem (CID 137261208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).