2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C26H29F2N7O2 — CID 67144229

IUPAC2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Nc3ccc(Oc4ccncc4)c(OC(F)F)c3)ncc2C#N)CC(C)(C)N1
InChIInChI=1S/C26H29F2N7O2/c1-25(2)12-18(13-26(3,4)35-25)32-22-16(14-29)15-31-24(34-22)33-17-5-6-20(21(11-17)37-23(27)28)36-19-7-9-30-10-8-19/h5-11,15,18,23,35H,12-13H2,1-4H3,(H2,31,32,33,34)
InChIKeyALFOVQMLADJVHU-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.60
Rot. Bonds8

About 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 67144229) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID67144229
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Nc3ccc(Oc4ccncc4)c(OC(F)F)c3)ncc2C#N)CC(C)(C)N1
InChIInChI=1S/C26H29F2N7O2/c1-25(2)12-18(13-26(3,4)35-25)32-22-16(14-29)15-31-24(34-22)33-17-5-6-20(21(11-17)37-23(27)28)36-19-7-9-30-10-8-19/h5-11,15,18,23,35H,12-13H2,1-4H3,(H2,31,32,33,34)
InChIKeyALFOVQMLADJVHU-UHFFFAOYSA-N
XLogP5.60
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
2-N-[3-(difluoromethoxy)-4-(oxan-4-yloxy)phenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67143537
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 46865947
2-N-[4-(1,1-dioxothian-4-yl)oxy-3-fluorophenyl]-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68669142
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
2-[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665841
N-[5-[[5-cyano-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-4-fluoro-2-propan-2-ylphenyl]-N-diazenylmethanimidamide
CID 123747493
5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664781
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 30690579
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]-2-[3-[5-(2,2,2-trifluoroethylsulfanyl)tetrazol-1-yl]anilino]pyrimidine-5-carbonitrile
CID 67144895

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 67144229) is 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CC1(C)CC(Nc2nc(Nc3ccc(Oc4ccncc4)c(OC(F)F)c3)ncc2C#N)CC(C)(C)N1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ALFOVQMLADJVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-25(2)12-18(13-26(3,4)35-25)32-22-16(14-29)15-31-24(34-22)33-17-5-6-20(21(11-17)37-23(27)28)36-19-7-9-30-10-8-19/h5-11,15,18,23,35H,12-13H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 509.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67144229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).