N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine

C16H16BrN5S — CID 141339963

IUPACN-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine
SMILESBrc1cccc(CNc2ncnc3c2ncn3C2CCCS2)c1
InChIInChI=1S/C16H16BrN5S/c17-12-4-1-3-11(7-12)8-18-15-14-16(20-9-19-15)22(10-21-14)13-5-2-6-23-13/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,18,19,20)
InChIKeyDHFZYCQXGHCRJD-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.23
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine

N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine (PubChem CID 141339963) has the molecular formula C16H16BrN5S and a molecular weight of 390.31 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine
PubChem CID141339963
Molecular FormulaC16H16BrN5S
Molecular Weight390.31 g/mol
Exact Mass389.03
IUPAC NameN-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine
SMILESBrc1cccc(CNc2ncnc3c2ncn3C2CCCS2)c1
InChIInChI=1S/C16H16BrN5S/c17-12-4-1-3-11(7-12)8-18-15-14-16(20-9-19-15)22(10-21-14)13-5-2-6-23-13/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,18,19,20)
InChIKeyDHFZYCQXGHCRJD-UHFFFAOYSA-N
XLogP4.23
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
CID 162441026
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(4R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 146364882
(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
CID 59229615
9-cyclopropyl-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]purin-6-amine
CID 136544652
(2R,3R,4R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 45272391
(1S,2R,3S,4R,5R)-4-[6-[(3-chlorophenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 46844310
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
N-cyclopropyl-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]thiolane-2-carboxamide
CID 75178558
(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143833434
N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143525253
9-cyclopropyl-N-(1,2-thiazol-5-ylmethyl)purin-6-amine
CID 166246142

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine?
The IUPAC name of N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine (CID 141339963) is N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine is Brc1cccc(CNc2ncnc3c2ncn3C2CCCS2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine?
The InChIKey is DHFZYCQXGHCRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5S/c17-12-4-1-3-11(7-12)8-18-15-14-16(20-9-19-15)22(10-21-14)13-5-2-6-23-13/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,18,19,20).
What are the key properties of N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine?
N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine has a molecular weight of 390.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-9-(thiolan-2-yl)purin-6-amine is sourced from PubChem (CID 141339963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).