(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol

C25H31N7O — CID 44562725

IUPAC(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol
SMILESCc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12
InChIInChI=1S/C25H31N7O/c1-17-9-8-10-18(2)22(17)28-23-21-15-26-25(27-19-11-6-5-7-12-19)29-24(21)32(30-23)14-13-20(33)16-31(3)4/h5-12,15,20,33H,13-14,16H2,1-4H3,(H,28,30)(H,26,27,29)/t20-/m1/s1
InChIKeyZRXMKJFVIWFILQ-HXUWFJFHSA-N
MW445.57 g/mol
LogP4.24
Rot. Bonds9

About (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol

(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol (PubChem CID 44562725) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol.

Molecular Properties

Compound Name(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol
PubChem CID44562725
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol
SMILESCc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12
InChIInChI=1S/C25H31N7O/c1-17-9-8-10-18(2)22(17)28-23-21-15-26-25(27-19-11-6-5-7-12-19)29-24(21)32(30-23)14-13-20(33)16-31(3)4/h5-12,15,20,33H,13-14,16H2,1-4H3,(H,28,30)(H,26,27,29)/t20-/m1/s1
InChIKeyZRXMKJFVIWFILQ-HXUWFJFHSA-N
XLogP4.24
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol?
The IUPAC name of (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol (CID 44562725) is (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol.
What is the SMILES notation for (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol?
The canonical SMILES for (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol is Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12.
What is the InChIKey of (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol?
The InChIKey is ZRXMKJFVIWFILQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N7O/c1-17-9-8-10-18(2)22(17)28-23-21-15-26-25(27-19-11-6-5-7-12-19)29-24(21)32(30-23)14-13-20(33)16-31(3)4/h5-12,15,20,33H,13-14,16H2,1-4H3,(H,28,30)(H,26,27,29)/t20-/m1/s1.
What are the key properties of (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol?
(2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol has a molecular weight of 445.57 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-anilino-3-(2,6-dimethylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(dimethylamino)butan-2-ol is sourced from PubChem (CID 44562725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).