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

C18H24ClN7O — CID 68761927

IUPAC2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol
SMILESCC(C)c1[nH]nc2c(NCc3cc(Cl)ccc3O)nc(NCCCN)nc12
InChIInChI=1S/C18H24ClN7O/c1-10(2)14-15-16(26-25-14)17(24-18(23-15)21-7-3-6-20)22-9-11-8-12(19)4-5-13(11)27/h4-5,8,10,27H,3,6-7,9,20H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyRKGBDUUTDMBRIY-UHFFFAOYSA-N
MW389.89 g/mol
LogP3.21
Rot. Bonds8

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

2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol (PubChem CID 68761927) has the molecular formula C18H24ClN7O and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol
PubChem CID68761927
Molecular FormulaC18H24ClN7O
Molecular Weight389.89 g/mol
Exact Mass389.17
IUPAC Name2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol
SMILESCC(C)c1[nH]nc2c(NCc3cc(Cl)ccc3O)nc(NCCCN)nc12
InChIInChI=1S/C18H24ClN7O/c1-10(2)14-15-16(26-25-14)17(24-18(23-15)21-7-3-6-20)22-9-11-8-12(19)4-5-13(11)27/h4-5,8,10,27H,3,6-7,9,20H2,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyRKGBDUUTDMBRIY-UHFFFAOYSA-N
XLogP3.21
TPSA124.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol (CID 68761927) is 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol is CC(C)c1[nH]nc2c(NCc3cc(Cl)ccc3O)nc(NCCCN)nc12.
What is the InChIKey of 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol?
The InChIKey is RKGBDUUTDMBRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O/c1-10(2)14-15-16(26-25-14)17(24-18(23-15)21-7-3-6-20)22-9-11-8-12(19)4-5-13(11)27/h4-5,8,10,27H,3,6-7,9,20H2,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol?
2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol has a molecular weight of 389.89 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-aminopropylamino)-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]methyl]-4-chlorophenol is sourced from PubChem (CID 68761927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).