2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C24H31FN10 — CID 67143908

IUPAC2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-c4nnn(CCF)n4)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H31FN10/c1-23(2)12-19(13-24(3,4)34(23)5)28-20-17(14-26)15-27-22(30-20)29-18-8-6-7-16(11-18)21-31-33-35(32-21)10-9-25/h6-8,11,15,19H,9-10,12-13H2,1-5H3,(H2,27,28,29,30)
InChIKeyVXHNSMURJFWTEJ-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.78
Rot. Bonds7

About 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 67143908) has the molecular formula C24H31FN10 and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID67143908
Molecular FormulaC24H31FN10
Molecular Weight478.58 g/mol
Exact Mass478.27
IUPAC Name2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cccc(-c4nnn(CCF)n4)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C24H31FN10/c1-23(2)12-19(13-24(3,4)34(23)5)28-20-17(14-26)15-27-22(30-20)29-18-8-6-7-16(11-18)21-31-33-35(32-21)10-9-25/h6-8,11,15,19H,9-10,12-13H2,1-5H3,(H2,27,28,29,30)
InChIKeyVXHNSMURJFWTEJ-UHFFFAOYSA-N
XLogP3.78
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 67143908) is 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CN1C(C)(C)CC(Nc2nc(Nc3cccc(-c4nnn(CCF)n4)c3)ncc2C#N)CC1(C)C.
What is the InChIKey of 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is VXHNSMURJFWTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN10/c1-23(2)12-19(13-24(3,4)34(23)5)28-20-17(14-26)15-27-22(30-20)29-18-8-6-7-16(11-18)21-31-33-35(32-21)10-9-25/h6-8,11,15,19H,9-10,12-13H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 478.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-fluoroethyl)tetrazol-5-yl]anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 67143908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).