5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H18Cl2N6O — CID 154606858

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC3CCCN3)c12
InChIInChI=1S/C17H18Cl2N6O/c18-12-4-3-10(6-13(12)19)7-21-17-23-14-8-22-25(15(14)16(26)24-17)9-11-2-1-5-20-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,23,24,26)
InChIKeySDDWRIFMEIUGRD-UHFFFAOYSA-N
MW393.28 g/mol
LogP2.79
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606858) has the molecular formula C17H18Cl2N6O and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606858
Molecular FormulaC17H18Cl2N6O
Molecular Weight393.28 g/mol
Exact Mass392.09
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC3CCCN3)c12
InChIInChI=1S/C17H18Cl2N6O/c18-12-4-3-10(6-13(12)19)7-21-17-23-14-8-22-25(15(14)16(26)24-17)9-11-2-1-5-20-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,23,24,26)
InChIKeySDDWRIFMEIUGRD-UHFFFAOYSA-N
XLogP2.79
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606858) is 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CC3CCCN3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is SDDWRIFMEIUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O/c18-12-4-3-10(6-13(12)19)7-21-17-23-14-8-22-25(15(14)16(26)24-17)9-11-2-1-5-20-11/h3-4,6,8,11,20H,1-2,5,7,9H2,(H2,21,23,24,26).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 393.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).