3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile

C20H30FN7O — CID 143572760

IUPAC3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile
SMILESN#CCCN1c2nc(NC3CCC(O)CC3)ncc2NC1NC1CCCCC1F
InChIInChI=1S/C20H30FN7O/c21-15-4-1-2-5-16(15)25-20-26-17-12-23-19(24-13-6-8-14(29)9-7-13)27-18(17)28(20)11-3-10-22/h12-16,20,25-26,29H,1-9,11H2,(H,23,24,27)
InChIKeyZYEGYZZTOQHYCT-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.49
Rot. Bonds6

About 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile

3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile (PubChem CID 143572760) has the molecular formula C20H30FN7O and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile
PubChem CID143572760
Molecular FormulaC20H30FN7O
Molecular Weight403.51 g/mol
Exact Mass403.25
IUPAC Name3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile
SMILESN#CCCN1c2nc(NC3CCC(O)CC3)ncc2NC1NC1CCCCC1F
InChIInChI=1S/C20H30FN7O/c21-15-4-1-2-5-16(15)25-20-26-17-12-23-19(24-13-6-8-14(29)9-7-13)27-18(17)28(20)11-3-10-22/h12-16,20,25-26,29H,1-9,11H2,(H,23,24,27)
InChIKeyZYEGYZZTOQHYCT-UHFFFAOYSA-N
XLogP2.49
TPSA109.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile?
The IUPAC name of 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile (CID 143572760) is 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile.
What is the SMILES notation for 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile?
The canonical SMILES for 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile is N#CCCN1c2nc(NC3CCC(O)CC3)ncc2NC1NC1CCCCC1F.
What is the InChIKey of 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile?
The InChIKey is ZYEGYZZTOQHYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN7O/c21-15-4-1-2-5-16(15)25-20-26-17-12-23-19(24-13-6-8-14(29)9-7-13)27-18(17)28(20)11-3-10-22/h12-16,20,25-26,29H,1-9,11H2,(H,23,24,27).
What are the key properties of 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile?
3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile has a molecular weight of 403.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(2-fluorocyclohexyl)amino]-2-[(4-hydroxycyclohexyl)amino]-7,8-dihydropurin-9-yl]propanenitrile is sourced from PubChem (CID 143572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).