2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C24H30FN9O — CID 46865947

IUPAC2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Nc3cc(F)cc(OCCn4ccnn4)c3)ncc2C#N)CC(C)(C)N1
InChIInChI=1S/C24H30FN9O/c1-23(2)12-19(13-24(3,4)32-23)29-21-16(14-26)15-27-22(31-21)30-18-9-17(25)10-20(11-18)35-8-7-34-6-5-28-33-34/h5-6,9-11,15,19,32H,7-8,12-13H2,1-4H3,(H2,27,29,30,31)
InChIKeyUMULDROISPPMFA-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.62
Rot. Bonds8

About 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 46865947) has the molecular formula C24H30FN9O and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID46865947
Molecular FormulaC24H30FN9O
Molecular Weight479.56 g/mol
Exact Mass479.26
IUPAC Name2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCC1(C)CC(Nc2nc(Nc3cc(F)cc(OCCn4ccnn4)c3)ncc2C#N)CC(C)(C)N1
InChIInChI=1S/C24H30FN9O/c1-23(2)12-19(13-24(3,4)32-23)29-21-16(14-26)15-27-22(31-21)30-18-9-17(25)10-20(11-18)35-8-7-34-6-5-28-33-34/h5-6,9-11,15,19,32H,7-8,12-13H2,1-4H3,(H2,27,29,30,31)
InChIKeyUMULDROISPPMFA-UHFFFAOYSA-N
XLogP3.62
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-(difluoromethoxy)-4-pyridin-4-yloxyanilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 67144229
5-fluoro-2-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68666188
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68664714
3-[[5-fluoro-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-5-(4-methyl-5-oxotetrazol-1-yl)benzonitrile
CID 53239177
2-(3-chloro-4-methoxyanilino)-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665824
2-[3-(difluoromethoxy)-4-methoxyanilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665915
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
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 68666219
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
5-fluoro-2-N-[3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyphenyl]-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67144892
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
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 30690579

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 46865947) is 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CC1(C)CC(Nc2nc(Nc3cc(F)cc(OCCn4ccnn4)c3)ncc2C#N)CC(C)(C)N1.
What is the InChIKey of 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is UMULDROISPPMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN9O/c1-23(2)12-19(13-24(3,4)32-23)29-21-16(14-26)15-27-22(31-21)30-18-9-17(25)10-20(11-18)35-8-7-34-6-5-28-33-34/h5-6,9-11,15,19,32H,7-8,12-13H2,1-4H3,(H2,27,29,30,31).
What are the key properties of 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 479.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-(triazol-1-yl)ethoxy]anilino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 46865947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).