(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C18H26N6OS — CID 71450594

IUPAC(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H26N6OS/c1-5-13(9-25)21-18-22-16(19-8-14-7-6-12(4)26-14)15-17(23-18)24(10-20-15)11(2)3/h6-7,10-11,13,25H,5,8-9H2,1-4H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKeyILDBRYFIDOZLPN-CYBMUJFWSA-N
MW374.51 g/mol
LogP3.57
Rot. Bonds8

About (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 71450594) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID71450594
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H26N6OS/c1-5-13(9-25)21-18-22-16(19-8-14-7-6-12(4)26-14)15-17(23-18)24(10-20-15)11(2)3/h6-7,10-11,13,25H,5,8-9H2,1-4H3,(H2,19,21,22,23)/t13-/m1/s1
InChIKeyILDBRYFIDOZLPN-CYBMUJFWSA-N
XLogP3.57
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol with MolForge

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Related Compounds

(2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol
CID 164885960
4-(2-(thiophen-2-yl)-9H-purin-6-yl)morpholine
CID 25074311
GV-58
CID 71463101
1-(5-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}thiophen-2-yl)ethan-1-one
CID 23645302
5-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}thiophene-2-carbonitrile
CID 23645303
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-2-ylmethylamino)-9H-purin-9-yl)-tetrahydrofuran-3,4-diol
CID 44451144
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70693755
N-(thiophen-2-ylmethyl)-7H-purin-6-amine
CID 756684
9-(3-hydroxypropyl)-6-(3-(thiophen-2-yl)benzylamino)-9H-purine-2-carbonitrile
CID 44480727
9-(3-hydroxypropyl)-6-(3-(thiophen-3-yl)benzylamino)-9H-purine-2-carbonitrile
CID 44480728
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]purine-2,6-diamine;hydrochloride
CID 45483753
[(2S)-1-(2-anilino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 127044855

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 71450594) is (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is ILDBRYFIDOZLPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-5-13(9-25)21-18-22-16(19-8-14-7-6-12(4)26-14)15-17(23-18)24(10-20-15)11(2)3/h6-7,10-11,13,25H,5,8-9H2,1-4H3,(H2,19,21,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 374.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(5-methylthiophen-2-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).