4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile

C21H28N6O2 — CID 164626907

IUPAC4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile
SMILESCC(C)(C)Oc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)29-20-15(10-23-13-26-20)12-25-19-8-18(14(9-22)11-24-19)27-16-4-6-17(28)7-5-16/h8,10-11,13,16-17,28H,4-7,12H2,1-3H3,(H2,24,25,27)
InChIKeyYTCNCUIPQVXVOR-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.25
Rot. Bonds6

About 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile

4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 164626907) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile
PubChem CID164626907
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile
SMILESCC(C)(C)Oc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)29-20-15(10-23-13-26-20)12-25-19-8-18(14(9-22)11-24-19)27-16-4-6-17(28)7-5-16/h8,10-11,13,16-17,28H,4-7,12H2,1-3H3,(H2,24,25,27)
InChIKeyYTCNCUIPQVXVOR-UHFFFAOYSA-N
XLogP3.25
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.25
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-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile (CID 164626907) is 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile is CC(C)(C)Oc1ncncc1CNc1cc(NC2CCC(O)CC2)c(C#N)cn1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is YTCNCUIPQVXVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-21(2,3)29-20-15(10-23-13-26-20)12-25-19-8-18(14(9-22)11-24-19)27-16-4-6-17(28)7-5-16/h8,10-11,13,16-17,28H,4-7,12H2,1-3H3,(H2,24,25,27).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile?
4-[(4-hydroxycyclohexyl)amino]-6-[[4-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 3.25, 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-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 164626907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).