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

C22H29FN10O — CID 68665094

IUPAC2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(F)c(-n4cnnn4)c3)ncc2C(N)=O)CC1(C)C
InChIInChI=1S/C22H29FN10O/c1-21(2)9-14(10-22(3,4)32(21)5)27-19-15(18(24)34)11-25-20(29-19)28-13-6-7-16(23)17(8-13)33-12-26-30-31-33/h6-8,11-12,14H,9-10H2,1-5H3,(H2,24,34)(H2,25,27,28,29)
InChIKeyJXVCRMFSYOHRBO-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.50
Rot. Bonds6

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

2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 68665094) has the molecular formula C22H29FN10O and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID68665094
Molecular FormulaC22H29FN10O
Molecular Weight468.54 g/mol
Exact Mass468.25
IUPAC Name2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(F)c(-n4cnnn4)c3)ncc2C(N)=O)CC1(C)C
InChIInChI=1S/C22H29FN10O/c1-21(2)9-14(10-22(3,4)32(21)5)27-19-15(18(24)34)11-25-20(29-19)28-13-6-7-16(23)17(8-13)33-12-26-30-31-33/h6-8,11-12,14H,9-10H2,1-5H3,(H2,24,34)(H2,25,27,28,29)
InChIKeyJXVCRMFSYOHRBO-UHFFFAOYSA-N
XLogP2.50
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 68665094) is 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is CN1C(C)(C)CC(Nc2nc(Nc3ccc(F)c(-n4cnnn4)c3)ncc2C(N)=O)CC1(C)C.
What is the InChIKey of 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is JXVCRMFSYOHRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN10O/c1-21(2)9-14(10-22(3,4)32(21)5)27-19-15(18(24)34)11-25-20(29-19)28-13-6-7-16(23)17(8-13)33-12-26-30-31-33/h6-8,11-12,14H,9-10H2,1-5H3,(H2,24,34)(H2,25,27,28,29).
What are the key properties of 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(tetrazol-1-yl)anilino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68665094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).