3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol

C19H26ClN7O — CID 68758027

IUPAC3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol
SMILESCC(C)c1[nH]nc2c(NCc3cc(O)cc(Cl)c3)nc(NCC(C)(C)N)nc12
InChIInChI=1S/C19H26ClN7O/c1-10(2)14-15-16(27-26-14)17(25-18(24-15)23-9-19(3,4)21)22-8-11-5-12(20)7-13(28)6-11/h5-7,10,28H,8-9,21H2,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKeyQUEBWMGLJRKTOH-UHFFFAOYSA-N
MW403.92 g/mol
LogP3.60
Rot. Bonds7

About 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol

3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol (PubChem CID 68758027) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 g/mol. Its IUPAC name is 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol.

Molecular Properties

Compound Name3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol
PubChem CID68758027
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol
SMILESCC(C)c1[nH]nc2c(NCc3cc(O)cc(Cl)c3)nc(NCC(C)(C)N)nc12
InChIInChI=1S/C19H26ClN7O/c1-10(2)14-15-16(27-26-14)17(25-18(24-15)23-9-19(3,4)21)22-8-11-5-12(20)7-13(28)6-11/h5-7,10,28H,8-9,21H2,1-4H3,(H,26,27)(H2,22,23,24,25)
InChIKeyQUEBWMGLJRKTOH-UHFFFAOYSA-N
XLogP3.60
TPSA124.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol?
The IUPAC name of 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol (CID 68758027) is 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol.
What is the SMILES notation for 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol?
The canonical SMILES for 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol is CC(C)c1[nH]nc2c(NCc3cc(O)cc(Cl)c3)nc(NCC(C)(C)N)nc12.
What is the InChIKey of 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol?
The InChIKey is QUEBWMGLJRKTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN7O/c1-10(2)14-15-16(27-26-14)17(25-18(24-15)23-9-19(3,4)21)22-8-11-5-12(20)7-13(28)6-11/h5-7,10,28H,8-9,21H2,1-4H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol?
3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol has a molecular weight of 403.92 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[(2-amino-2-methylpropyl)amino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-5-chlorophenol is sourced from PubChem (CID 68758027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).