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

C16H15Cl2N5O — CID 41476206

IUPAC1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NC[C@@H]4CCCO4)ncnc32)cc1Cl
InChIInChI=1S/C16H15Cl2N5O/c17-13-4-3-10(6-14(13)18)23-16-12(8-22-23)15(20-9-21-16)19-7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,21)/t11-/m0/s1
InChIKeyABMSJRWWMTYFBZ-NSHDSACASA-N
MW364.24 g/mol
LogP3.71
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 41476206) has the molecular formula C16H15Cl2N5O and a molecular weight of 364.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID41476206
Molecular FormulaC16H15Cl2N5O
Molecular Weight364.24 g/mol
Exact Mass363.07
IUPAC Name1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1ccc(-n2ncc3c(NC[C@@H]4CCCO4)ncnc32)cc1Cl
InChIInChI=1S/C16H15Cl2N5O/c17-13-4-3-10(6-14(13)18)23-16-12(8-22-23)15(20-9-21-16)19-7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,21)/t11-/m0/s1
InChIKeyABMSJRWWMTYFBZ-NSHDSACASA-N
XLogP3.71
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 41476206) is 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Clc1ccc(-n2ncc3c(NC[C@@H]4CCCO4)ncnc32)cc1Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ABMSJRWWMTYFBZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H15Cl2N5O/c17-13-4-3-10(6-14(13)18)23-16-12(8-22-23)15(20-9-21-16)19-7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,21)/t11-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 364.24 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 41476206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).