(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol

C19H28N6O — CID 51049576

IUPAC(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccccc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H28N6O/c1-12(2)15(10-26)22-19-23-17(21-14-8-6-5-7-9-14)16-18(24-19)25(11-20-16)13(3)4/h5-9,12-13,15,20,26H,10-11H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyYONHPYKZGOWBHS-HNNXBMFYSA-N
MW356.47 g/mol
LogP3.25
Rot. Bonds7

About (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol

(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol (PubChem CID 51049576) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol
PubChem CID51049576
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccccc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H28N6O/c1-12(2)15(10-26)22-19-23-17(21-14-8-6-5-7-9-14)16-18(24-19)25(11-20-16)13(3)4/h5-9,12-13,15,20,26H,10-11H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
InChIKeyYONHPYKZGOWBHS-HNNXBMFYSA-N
XLogP3.25
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol (CID 51049576) is (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2ccccc2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol?
The InChIKey is YONHPYKZGOWBHS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-12(2)15(10-26)22-19-23-17(21-14-8-6-5-7-9-14)16-18(24-19)25(11-20-16)13(3)4/h5-9,12-13,15,20,26H,10-11H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1.
What are the key properties of (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol?
(2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol has a molecular weight of 356.47 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-anilino-9-propan-2-yl-7,8-dihydropurin-2-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 51049576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).