3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol

C23H27N7O2 — CID 127034420

IUPAC3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(O)CO)nc12
InChIInChI=1S/C23H27N7O2/c1-14(2)19-20-21(30-29-19)22(28-23(27-20)26-12-17(32)13-31)25-11-15-6-8-16(9-7-15)18-5-3-4-10-24-18/h3-10,14,17,31-32H,11-13H2,1-2H3,(H,29,30)(H2,25,26,27,28)
InChIKeyJLIQRHLZQGEBQQ-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.92
Rot. Bonds9

About 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol

3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol (PubChem CID 127034420) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol
PubChem CID127034420
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol
SMILESCC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(O)CO)nc12
InChIInChI=1S/C23H27N7O2/c1-14(2)19-20-21(30-29-19)22(28-23(27-20)26-12-17(32)13-31)25-11-15-6-8-16(9-7-15)18-5-3-4-10-24-18/h3-10,14,17,31-32H,11-13H2,1-2H3,(H,29,30)(H2,25,26,27,28)
InChIKeyJLIQRHLZQGEBQQ-UHFFFAOYSA-N
XLogP2.92
TPSA131.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol (CID 127034420) is 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol is CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(O)CO)nc12.
What is the InChIKey of 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol?
The InChIKey is JLIQRHLZQGEBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(2)19-20-21(30-29-19)22(28-23(27-20)26-12-17(32)13-31)25-11-15-6-8-16(9-7-15)18-5-3-4-10-24-18/h3-10,14,17,31-32H,11-13H2,1-2H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol?
3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol has a molecular weight of 433.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-propan-2-yl-7-[(4-pyridin-2-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 127034420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).