5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

C22H39N7O — CID 90697064

IUPAC5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)CN(CC1CCN(CCN)CC1)c1nc2c(C(C)(C)C)[nH]nc2c(=O)n1C
InChIInChI=1S/C22H39N7O/c1-15(2)13-29(14-16-7-10-28(11-8-16)12-9-23)21-24-17-18(20(30)27(21)6)25-26-19(17)22(3,4)5/h15-16H,7-14,23H2,1-6H3,(H,25,26)
InChIKeyGMYWZRSDEUBSMY-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.09
Rot. Bonds7

About 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 90697064) has the molecular formula C22H39N7O and a molecular weight of 417.60 g/mol. Its IUPAC name is 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID90697064
Molecular FormulaC22H39N7O
Molecular Weight417.60 g/mol
Exact Mass417.32
IUPAC Name5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)CN(CC1CCN(CCN)CC1)c1nc2c(C(C)(C)C)[nH]nc2c(=O)n1C
InChIInChI=1S/C22H39N7O/c1-15(2)13-29(14-16-7-10-28(11-8-16)12-9-23)21-24-17-18(20(30)27(21)6)25-26-19(17)22(3,4)5/h15-16H,7-14,23H2,1-6H3,(H,25,26)
InChIKeyGMYWZRSDEUBSMY-UHFFFAOYSA-N
XLogP2.09
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (CID 90697064) is 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is CC(C)CN(CC1CCN(CCN)CC1)c1nc2c(C(C)(C)C)[nH]nc2c(=O)n1C.
What is the InChIKey of 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is GMYWZRSDEUBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O/c1-15(2)13-29(14-16-7-10-28(11-8-16)12-9-23)21-24-17-18(20(30)27(21)6)25-26-19(17)22(3,4)5/h15-16H,7-14,23H2,1-6H3,(H,25,26).
What are the key properties of 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 417.60 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-aminoethyl)piperidin-4-yl]methyl-(2-methylpropyl)amino]-3-tert-butyl-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 90697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).