3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol

C20H24ClN5O2 — CID 14256770

IUPAC3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1ncc2c(N(Cc3cccc(Cl)c3)C3CCCC3)ncnc21
InChIInChI=1S/C20H24ClN5O2/c21-15-5-3-4-14(8-15)10-25(16-6-1-2-7-16)19-18-9-24-26(11-17(28)12-27)20(18)23-13-22-19/h3-5,8-9,13,16-17,27-28H,1-2,6-7,10-12H2
InChIKeyKTDAPBACXCRGJP-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.78
Rot. Bonds7

About 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol

3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol (PubChem CID 14256770) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol
PubChem CID14256770
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol
SMILESOCC(O)Cn1ncc2c(N(Cc3cccc(Cl)c3)C3CCCC3)ncnc21
InChIInChI=1S/C20H24ClN5O2/c21-15-5-3-4-14(8-15)10-25(16-6-1-2-7-16)19-18-9-24-26(11-17(28)12-27)20(18)23-13-22-19/h3-5,8-9,13,16-17,27-28H,1-2,6-7,10-12H2
InChIKeyKTDAPBACXCRGJP-UHFFFAOYSA-N
XLogP2.78
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol (CID 14256770) is 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol is OCC(O)Cn1ncc2c(N(Cc3cccc(Cl)c3)C3CCCC3)ncnc21.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol?
The InChIKey is KTDAPBACXCRGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c21-15-5-3-4-14(8-15)10-25(16-6-1-2-7-16)19-18-9-24-26(11-17(28)12-27)20(18)23-13-22-19/h3-5,8-9,13,16-17,27-28H,1-2,6-7,10-12H2.
What are the key properties of 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol?
3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol has a molecular weight of 401.90 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methyl-cyclopentylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 14256770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).