tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one

C47H62N14O4S2 — CID 167590293

About tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one

tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one (PubChem CID 167590293) has the molecular formula C47H62N14O4S2 and a molecular weight of 951.24 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one
• PubChem CID: 167590293
• Molecular Formula: C47H62N14O4S2
• Molecular Weight: 951.24 g/mol
• Exact Mass: 950.45
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one
• SMILES: CN[C@@H](C)C(=O)CCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N(C)CCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H35N7O3S.C21H27N7OS/c1-17(33(7)25(35)36-26(3,4)5)20(34)9-8-14-32(6)23-15-22(29-18(2)30-23)31-24-28-16-21(37-24)19-10-12-27-13-11-19;1-14(22-3)17(29)6-5-11-28(4)20-12-19(25-15(2)26-20)27-21-24-13-18(30-21)16-7-9-23-10-8-16/h10-13,15-17H,8-9,14H2,1-7H3,(H,28,29,30,31);7-10,12-14,22H,5-6,11H2,1-4H3,(H,24,25,26,27)/t17-;14-/m00/s1
• InChIKey: IIOKOFWCXZGCRB-RHJCVVSCSA-N
• XLogP: 8.53
• TPSA: 209.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.24
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one (CID 167590293) is tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one is CN[C@@H](C)C(=O)CCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N(C)CCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one?

The InChIKey is IIOKOFWCXZGCRB-RHJCVVSCSA-N. The full InChI is InChI=1S/C26H35N7O3S.C21H27N7OS/c1-17(33(7)25(35)36-26(3,4)5)20(34)9-8-14-32(6)23-15-22(29-18(2)30-23)31-24-28-16-21(37-24)19-10-12-27-13-11-19;1-14(22-3)17(29)6-5-11-28(4)20-12-19(25-15(2)26-20)27-21-24-13-18(30-21)16-7-9-23-10-8-16/h10-13,15-17H,8-9,14H2,1-7H3,(H,28,29,30,31);7-10,12-14,22H,5-6,11H2,1-4H3,(H,24,25,26,27)/t17-;14-/m00/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one?

tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one has a molecular weight of 951.24 g/mol, XLogP of 8.53, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[methyl-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]hexan-3-one is sourced from PubChem (CID 167590293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).