1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C17H18ClN5O — CID 40840654

IUPAC1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccccc1Cn1ncc2c(NC[C@@H]3CCCO3)ncnc21
InChIInChI=1S/C17H18ClN5O/c18-15-6-2-1-4-12(15)10-23-17-14(9-22-23)16(20-11-21-17)19-8-13-5-3-7-24-13/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,19,20,21)/t13-/m0/s1
InChIKeyKLKNJSNAYCCDCU-ZDUSSCGKSA-N
MW343.82 g/mol
LogP3.12
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 40840654) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID40840654
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccccc1Cn1ncc2c(NC[C@@H]3CCCO3)ncnc21
InChIInChI=1S/C17H18ClN5O/c18-15-6-2-1-4-12(15)10-23-17-14(9-22-23)16(20-11-21-17)19-8-13-5-3-7-24-13/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,19,20,21)/t13-/m0/s1
InChIKeyKLKNJSNAYCCDCU-ZDUSSCGKSA-N
XLogP3.12
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 40840654) is 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccccc1Cn1ncc2c(NC[C@@H]3CCCO3)ncnc21.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KLKNJSNAYCCDCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-15-6-2-1-4-12(15)10-23-17-14(9-22-23)16(20-11-21-17)19-8-13-5-3-7-24-13/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 343.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 40840654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).