2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile

C24H31F2N5O2 — CID 123641050

IUPAC2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ccc(CCNc2ncc(C#N)c(NC3CCC(O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C24H31F2N5O2/c1-23(2)12-18(6-9-20(23)32)30-21-17(13-27)14-29-22(31-21)28-11-10-16-4-7-19(8-5-16)33-15-24(3,25)26/h4-5,7-8,14,18,20,32H,6,9-12,15H2,1-3H3,(H2,28,29,30,31)
InChIKeyLRTKFARGNJBDPX-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.39
Rot. Bonds9

About 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile

2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 123641050) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID123641050
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ccc(CCNc2ncc(C#N)c(NC3CCC(O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C24H31F2N5O2/c1-23(2)12-18(6-9-20(23)32)30-21-17(13-27)14-29-22(31-21)28-11-10-16-4-7-19(8-5-16)33-15-24(3,25)26/h4-5,7-8,14,18,20,32H,6,9-12,15H2,1-3H3,(H2,28,29,30,31)
InChIKeyLRTKFARGNJBDPX-UHFFFAOYSA-N
XLogP4.39
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile (CID 123641050) is 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ccc(CCNc2ncc(C#N)c(NC3CCC(O)C(C)(C)C3)n2)cc1.
What is the InChIKey of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is LRTKFARGNJBDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-23(2)12-18(6-9-20(23)32)30-21-17(13-27)14-29-22(31-21)28-11-10-16-4-7-19(8-5-16)33-15-24(3,25)26/h4-5,7-8,14,18,20,32H,6,9-12,15H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile?
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 459.54 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123641050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).