4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile

C18H22N6O2 — CID 164624783

IUPAC4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile
SMILESCOc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1
InChIInChI=1S/C18H22N6O2/c1-26-18-13(8-20-11-23-18)10-22-17-6-16(12(7-19)9-21-17)24-14-2-4-15(25)5-3-14/h6,8-9,11,14-15,25H,2-5,10H2,1H3,(H2,21,22,24)
InChIKeyUUMNMGQJQBYDMR-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds6

About 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile

4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile (PubChem CID 164624783) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile
PubChem CID164624783
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile
SMILESCOc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1
InChIInChI=1S/C18H22N6O2/c1-26-18-13(8-20-11-23-18)10-22-17-6-16(12(7-19)9-21-17)24-14-2-4-15(25)5-3-14/h6,8-9,11,14-15,25H,2-5,10H2,1H3,(H2,21,22,24)
InChIKeyUUMNMGQJQBYDMR-UHFFFAOYSA-N
XLogP2.08
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile (CID 164624783) is 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile is COc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile?
The InChIKey is UUMNMGQJQBYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-26-18-13(8-20-11-23-18)10-22-17-6-16(12(7-19)9-21-17)24-14-2-4-15(25)5-3-14/h6,8-9,11,14-15,25H,2-5,10H2,1H3,(H2,21,22,24).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile?
4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-6-[(4-methoxypyrimidin-5-yl)methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164624783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).