2-(1,3-benzothiazol-2-yl)-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

C45H40N12O2S2 — CID 69024649

IUPAC2-(1,3-benzothiazol-2-yl)-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
SMILESCC(C)(C)OC(=O)Nc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CC(c1ccnc(NCc2ccncc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C26H26N6O2S.C19H14N6S/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;20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h4-11,13,15,19H,12,14H2,1-3H3,(H,30,33)(H,28,29,32);1-10,14H,12H2,(H,22,23,25)
InChIKeyMSXZPERISUOZOO-UHFFFAOYSA-N
MW845.03 g/mol
LogP9.49
Rot. Bonds12

About 2-(1,3-benzothiazol-2-yl)-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-(1,3-benzothiazol-2-yl)-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 (PubChem CID 69024649) has the molecular formula C45H40N12O2S2 and a molecular weight of 845.03 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-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.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-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
PubChem CID69024649
Molecular FormulaC45H40N12O2S2
Molecular Weight845.03 g/mol
Exact Mass844.28
IUPAC Name2-(1,3-benzothiazol-2-yl)-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
SMILESCC(C)(C)OC(=O)Nc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CC(c1ccnc(NCc2ccncc2)n1)c1nc2ccccc2s1
InChIInChI=1S/C26H26N6O2S.C19H14N6S/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;20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h4-11,13,15,19H,12,14H2,1-3H3,(H,30,33)(H,28,29,32);1-10,14H,12H2,(H,22,23,25)
InChIKeyMSXZPERISUOZOO-UHFFFAOYSA-N
XLogP9.49
TPSA200.20 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-(1,3-benzothiazol-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-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?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-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 (CID 69024649) is 2-(1,3-benzothiazol-2-yl)-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.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-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?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-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 is CC(C)(C)OC(=O)Nc1ccc(CCNc2nccc(C(C#N)c3nc4ccccc4s3)n2)cc1.N#CC(c1ccnc(NCc2ccncc2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-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?
The InChIKey is MSXZPERISUOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S.C19H14N6S/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;20-11-14(18-24-16-3-1-2-4-17(16)26-18)15-7-10-22-19(25-15)23-12-13-5-8-21-9-6-13/h4-11,13,15,19H,12,14H2,1-3H3,(H,30,33)(H,28,29,32);1-10,14H,12H2,(H,22,23,25).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-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-(1,3-benzothiazol-2-yl)-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 has a molecular weight of 845.03 g/mol, XLogP of 9.49, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-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 is sourced from PubChem (CID 69024649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).