1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C17H20N6O — CID 124628425

IUPAC1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(N[C@@H](c3ccccc3)[C@H]3CCCO3)nc21
InChIInChI=1S/C17H20N6O/c1-23-16-12(10-19-23)15(18)21-17(22-16)20-14(13-8-5-9-24-13)11-6-3-2-4-7-11/h2-4,6-7,10,13-14H,5,8-9H2,1H3,(H3,18,20,21,22)/t13-,14+/m1/s1
InChIKeyUUTDCBUUHPVODS-KGLIPLIRSA-N
MW324.39 g/mol
LogP2.28
Rot. Bonds4

About 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 124628425) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID124628425
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCn1ncc2c(N)nc(N[C@@H](c3ccccc3)[C@H]3CCCO3)nc21
InChIInChI=1S/C17H20N6O/c1-23-16-12(10-19-23)15(18)21-17(22-16)20-14(13-8-5-9-24-13)11-6-3-2-4-7-11/h2-4,6-7,10,13-14H,5,8-9H2,1H3,(H3,18,20,21,22)/t13-,14+/m1/s1
InChIKeyUUTDCBUUHPVODS-KGLIPLIRSA-N
XLogP2.28
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 124628425) is 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cn1ncc2c(N)nc(N[C@@H](c3ccccc3)[C@H]3CCCO3)nc21.
What is the InChIKey of 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is UUTDCBUUHPVODS-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20N6O/c1-23-16-12(10-19-23)15(18)21-17(22-16)20-14(13-8-5-9-24-13)11-6-3-2-4-7-11/h2-4,6-7,10,13-14H,5,8-9H2,1H3,(H3,18,20,21,22)/t13-,14+/m1/s1.
What are the key properties of 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 324.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-N-[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 124628425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).