(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine

C20H28N6 — CID 95728731

IUPAC(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C[C@@H](Nc1nc(C(C)(C)C)nc2c1cnn2C)c1ccccc1
InChIInChI=1S/C20H28N6/c1-20(2,3)19-23-17(15-12-21-26(6)18(15)24-19)22-16(13-25(4)5)14-10-8-7-9-11-14/h7-12,16H,13H2,1-6H3,(H,22,23,24)/t16-/m1/s1
InChIKeyLLNKHGQTRLOPRY-MRXNPFEDSA-N
MW352.49 g/mol
LogP3.38
Rot. Bonds5

About (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine

(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 95728731) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
PubChem CID95728731
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCN(C)C[C@@H](Nc1nc(C(C)(C)C)nc2c1cnn2C)c1ccccc1
InChIInChI=1S/C20H28N6/c1-20(2,3)19-23-17(15-12-21-26(6)18(15)24-19)22-16(13-25(4)5)14-10-8-7-9-11-14/h7-12,16H,13H2,1-6H3,(H,22,23,24)/t16-/m1/s1
InChIKeyLLNKHGQTRLOPRY-MRXNPFEDSA-N
XLogP3.38
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine (CID 95728731) is (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine is CN(C)C[C@@H](Nc1nc(C(C)(C)C)nc2c1cnn2C)c1ccccc1.
What is the InChIKey of (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is LLNKHGQTRLOPRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6/c1-20(2,3)19-23-17(15-12-21-26(6)18(15)24-19)22-16(13-25(4)5)14-10-8-7-9-11-14/h7-12,16H,13H2,1-6H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine?
(1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 352.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 95728731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).