N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C17H18ClFN6 — CID 133431265

IUPACN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN1CCC(CNc2ncnc3[nH]ncc23)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18ClFN6/c1-25-5-4-11(15(25)10-2-3-13(18)14(19)6-10)7-20-16-12-8-23-24-17(12)22-9-21-16/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyICCOUQCITJVQRU-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.25
Rot. Bonds4

About N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 133431265) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID133431265
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC NameN-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN1CCC(CNc2ncnc3[nH]ncc23)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18ClFN6/c1-25-5-4-11(15(25)10-2-3-13(18)14(19)6-10)7-20-16-12-8-23-24-17(12)22-9-21-16/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H2,20,21,22,23,24)
InChIKeyICCOUQCITJVQRU-UHFFFAOYSA-N
XLogP3.25
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 133431265) is N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CN1CCC(CNc2ncnc3[nH]ncc23)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is ICCOUQCITJVQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6/c1-25-5-4-11(15(25)10-2-3-13(18)14(19)6-10)7-20-16-12-8-23-24-17(12)22-9-21-16/h2-3,6,8-9,11,15H,4-5,7H2,1H3,(H2,20,21,22,23,24).
What are the key properties of N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 360.82 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133431265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).