tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile

C38H37N11O2S — CID 69311078

About tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile

tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 69311078) has the molecular formula C38H37N11O2S and a molecular weight of 711.86 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
• PubChem CID: 69311078
• Molecular Formula: C38H37N11O2S
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.29
• IUPAC Name: tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile
• SMILES: CC(C)(C)OC(=O)Nc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CCc1ccnc(NCc2ccncc2)n1
• InChI: InChI=1S/C26H26N6O2S.C12H11N5/c1-26(2,3)34-25(33)30-18-10-8-17(9-11-18)12-14-28-24-29-15-13-20(32-24)19(16-27)23-31-21-6-4-5-7-22(21)35-23;13-5-1-11-4-8-15-12(17-11)16-9-10-2-6-14-7-3-10/h4-11,13,15,19H,12,14H2,1-3H3,(H,30,33)(H,28,29,32);2-4,6-8H,1,9H2,(H,15,16,17)
• InChIKey: JLKACIQPIBMBSS-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 187.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?

The IUPAC name of tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile (CID 69311078) is tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile.

What is the SMILES notation for tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?

The canonical SMILES for tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile is CC(C)(C)OC(=O)Nc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CCc1ccnc(NCc2ccncc2)n1.

What is the InChIKey of tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?

The InChIKey is JLKACIQPIBMBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S.C12H11N5/c1-26(2,3)34-25(33)30-18-10-8-17(9-11-18)12-14-28-24-29-15-13-20(32-24)19(16-27)23-31-21-6-4-5-7-22(21)35-23;13-5-1-11-4-8-15-12(17-11)16-9-10-2-6-14-7-3-10/h4-11,13,15,19H,12,14H2,1-3H3,(H,30,33)(H,28,29,32);2-4,6-8H,1,9H2,(H,15,16,17).

What are the key properties of tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile?

tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 711.86 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[[4-[1,3-benzothiazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate;2-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69311078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).