5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one

C18H14Cl2N6O — CID 154942047

IUPAC5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C(NCc2ccc(Cl)c(Cl)c2)c2cccnc2)nc2cn[nH]c12
InChIInChI=1S/C18H14Cl2N6O/c19-12-4-3-10(6-13(12)20)7-22-15(11-2-1-5-21-8-11)17-24-14-9-23-26-16(14)18(27)25-17/h1-6,8-9,15,22H,7H2,(H,23,26)(H,24,25,27)
InChIKeyUSKKDCSGFKOPSS-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.23
Rot. Bonds5

About 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one

5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154942047) has the molecular formula C18H14Cl2N6O and a molecular weight of 401.26 g/mol. Its IUPAC name is 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154942047
Molecular FormulaC18H14Cl2N6O
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(C(NCc2ccc(Cl)c(Cl)c2)c2cccnc2)nc2cn[nH]c12
InChIInChI=1S/C18H14Cl2N6O/c19-12-4-3-10(6-13(12)20)7-22-15(11-2-1-5-21-8-11)17-24-14-9-23-26-16(14)18(27)25-17/h1-6,8-9,15,22H,7H2,(H,23,26)(H,24,25,27)
InChIKeyUSKKDCSGFKOPSS-UHFFFAOYSA-N
XLogP3.23
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one (CID 154942047) is 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C(NCc2ccc(Cl)c(Cl)c2)c2cccnc2)nc2cn[nH]c12.
What is the InChIKey of 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is USKKDCSGFKOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O/c19-12-4-3-10(6-13(12)20)7-22-15(11-2-1-5-21-8-11)17-24-14-9-23-26-16(14)18(27)25-17/h1-6,8-9,15,22H,7H2,(H,23,26)(H,24,25,27).
What are the key properties of 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 401.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-dichlorophenyl)methylamino]-pyridin-3-ylmethyl]-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154942047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).