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

C19H22F2N6O2 — CID 164623238

IUPAC6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cncnc2OCC(F)F)cc1NC1CCC(O)CC1
InChIInChI=1S/C19H22F2N6O2/c20-17(21)10-29-19-13(7-23-11-26-19)9-25-18-5-16(12(6-22)8-24-18)27-14-1-3-15(28)4-2-14/h5,7-8,11,14-15,17,28H,1-4,9-10H2,(H2,24,25,27)
InChIKeyZLGMCAODGHZKDH-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.71
Rot. Bonds8

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

6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile (PubChem CID 164623238) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
PubChem CID164623238
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NCc2cncnc2OCC(F)F)cc1NC1CCC(O)CC1
InChIInChI=1S/C19H22F2N6O2/c20-17(21)10-29-19-13(7-23-11-26-19)9-25-18-5-16(12(6-22)8-24-18)27-14-1-3-15(28)4-2-14/h5,7-8,11,14-15,17,28H,1-4,9-10H2,(H2,24,25,27)
InChIKeyZLGMCAODGHZKDH-UHFFFAOYSA-N
XLogP2.71
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile (CID 164623238) is 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile is N#Cc1cnc(NCc2cncnc2OCC(F)F)cc1NC1CCC(O)CC1.
What is the InChIKey of 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile?
The InChIKey is ZLGMCAODGHZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c20-17(21)10-29-19-13(7-23-11-26-19)9-25-18-5-16(12(6-22)8-24-18)27-14-1-3-15(28)4-2-14/h5,7-8,11,14-15,17,28H,1-4,9-10H2,(H2,24,25,27).
What are the key properties of 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile?
6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile has a molecular weight of 404.42 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,2-difluoroethoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 164623238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).