2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol

C16H22N6O — CID 68812403

IUPAC2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol
SMILESNc1nc(NC2CCCCC2)c2ncn(C(CO)=C3CC3)c2n1
InChIInChI=1S/C16H22N6O/c17-16-20-14(19-11-4-2-1-3-5-11)13-15(21-16)22(9-18-13)12(8-23)10-6-7-10/h9,11,23H,1-8H2,(H3,17,19,20,21)
InChIKeyMMLUCLXQXCCVIA-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.15
Rot. Bonds4

About 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol

2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol (PubChem CID 68812403) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol.

Molecular Properties

Compound Name2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol
PubChem CID68812403
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol
SMILESNc1nc(NC2CCCCC2)c2ncn(C(CO)=C3CC3)c2n1
InChIInChI=1S/C16H22N6O/c17-16-20-14(19-11-4-2-1-3-5-11)13-15(21-16)22(9-18-13)12(8-23)10-6-7-10/h9,11,23H,1-8H2,(H3,17,19,20,21)
InChIKeyMMLUCLXQXCCVIA-UHFFFAOYSA-N
XLogP2.15
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-amino-6-(cyclopropylmethylamino)purin-9-yl]-2-cyclopropylideneethanol
CID 68808385
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848
[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
2-(2-aminopurin-9-yl)-2-cyclopropylideneethanol
CID 69458930
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
CID 57124457
[(2E)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methylidene]cyclopropyl]methanol
CID 102121593
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550
9-[5-(aminomethyl)oxolan-2-yl]-6-N-cyclopropylpurine-2,6-diamine
CID 123996190

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol?
The IUPAC name of 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol (CID 68812403) is 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol.
What is the SMILES notation for 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol?
The canonical SMILES for 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol is Nc1nc(NC2CCCCC2)c2ncn(C(CO)=C3CC3)c2n1.
What is the InChIKey of 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol?
The InChIKey is MMLUCLXQXCCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c17-16-20-14(19-11-4-2-1-3-5-11)13-15(21-16)22(9-18-13)12(8-23)10-6-7-10/h9,11,23H,1-8H2,(H3,17,19,20,21).
What are the key properties of 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol?
2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol has a molecular weight of 314.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(cyclohexylamino)purin-9-yl]-2-cyclopropylideneethanol is sourced from PubChem (CID 68812403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).