3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

C20H28FN7O — CID 67003162

IUPAC3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(F)ccc2N)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H28FN7O/c1-5-16(12(4)29)25-20-26-18(17-19(27-20)28(10-24-17)11(2)3)23-9-13-8-14(21)6-7-15(13)22/h6-8,10-12,16,29H,5,9,22H2,1-4H3,(H2,23,25,26,27)
InChIKeyYUKCUQYTTMDARP-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.31
Rot. Bonds8

About 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67003162) has the molecular formula C20H28FN7O and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
PubChem CID67003162
Molecular FormulaC20H28FN7O
Molecular Weight401.49 g/mol
Exact Mass401.23
IUPAC Name3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(F)ccc2N)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H28FN7O/c1-5-16(12(4)29)25-20-26-18(17-19(27-20)28(10-24-17)11(2)3)23-9-13-8-14(21)6-7-15(13)22/h6-8,10-12,16,29H,5,9,22H2,1-4H3,(H2,23,25,26,27)
InChIKeyYUKCUQYTTMDARP-UHFFFAOYSA-N
XLogP3.31
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol with MolForge

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Related Compounds

3-[[6-[(2-amino-5-methoxyphenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67003069
3-[[6-[(2-aminophenyl)methylamino]-9-methylpurin-2-yl]amino]pentan-2-ol
CID 67002790
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
CID 71053736
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67002739
1-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46927356
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
CID 67002024
3-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-benzylpurin-2-yl]amino]pentan-2-ol
CID 67003057
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797
(3S,4S)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718284
2-[[[2-(2-hydroxypentan-3-ylamino)-9-methylpurin-6-yl]amino]methyl]-4-sulfanylphenol
CID 66799445
(3R,4S)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
CID 16718335

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (CID 67003162) is 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cc(F)ccc2N)c2ncn(C(C)C)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is YUKCUQYTTMDARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O/c1-5-16(12(4)29)25-20-26-18(17-19(27-20)28(10-24-17)11(2)3)23-9-13-8-14(21)6-7-15(13)22/h6-8,10-12,16,29H,5,9,22H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 401.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67003162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).