(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

C19H27BrN6O — CID 51049583

IUPAC(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H27BrN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,11-12,15,21,27H,9-10H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyPDTJDQJHJNIUKS-HNNXBMFYSA-N
MW435.37 g/mol
LogP4.01
Rot. Bonds7

About (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 51049583) has the molecular formula C19H27BrN6O and a molecular weight of 435.37 g/mol. Its IUPAC name is (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID51049583
Molecular FormulaC19H27BrN6O
Molecular Weight435.37 g/mol
Exact Mass434.14
IUPAC Name(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C19H27BrN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,11-12,15,21,27H,9-10H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChIKeyPDTJDQJHJNIUKS-HNNXBMFYSA-N
XLogP4.01
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol (CID 51049583) is (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is PDTJDQJHJNIUKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27BrN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,11-12,15,21,27H,9-10H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1.
What are the key properties of (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 435.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(4-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 51049583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).