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;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]prop-2-enamide;prop-2-enoyl chloride

C74H94ClN21O7S3 — CID 167547074

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;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]prop-2-enamide;prop-2-enoyl chloride

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;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]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 167547074) has the molecular formula C74H94ClN21O7S3 and a molecular weight of 1521.36 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;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]prop-2-enamide;prop-2-enoyl chloride.

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;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]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 167547074
• Molecular Formula: C74H94ClN21O7S3
• Molecular Weight: 1521.36 g/mol
• Exact Mass: 1519.65
• 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;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]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.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.C24H29N7O2S.C21H27N7OS.C3H3ClO/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;1-6-23(33)31(5)16(2)19(32)8-7-13-30(4)22-14-21(27-17(3)28-22)29-24-26-15-20(34-24)18-9-11-25-12-10-18;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;1-2-3(4)5/h10-13,15-17H,8-9,14H2,1-7H3,(H,28,29,30,31);6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,26,27,28,29);7-10,12-14,22H,5-6,11H2,1-4H3,(H,24,25,26,27);2H,1H2/t17-;16-;14-;/m000./s1
• InChIKey: BXTHWEKQYTVFIO-YRXHEVMKSA-N
• XLogP: 13.33
• TPSA: 330.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.36
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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;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]prop-2-enamide;prop-2-enoyl chloride?

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;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]prop-2-enamide;prop-2-enoyl chloride (CID 167547074) 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;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]prop-2-enamide;prop-2-enoyl chloride.

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;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]prop-2-enamide;prop-2-enoyl chloride?

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;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]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)CCCN(C)c1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.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;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]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is BXTHWEKQYTVFIO-YRXHEVMKSA-N. The full InChI is InChI=1S/C26H35N7O3S.C24H29N7O2S.C21H27N7OS.C3H3ClO/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;1-6-23(33)31(5)16(2)19(32)8-7-13-30(4)22-14-21(27-17(3)28-22)29-24-26-15-20(34-24)18-9-11-25-12-10-18;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;1-2-3(4)5/h10-13,15-17H,8-9,14H2,1-7H3,(H,28,29,30,31);6,9-12,14-16H,1,7-8,13H2,2-5H3,(H,26,27,28,29);7-10,12-14,22H,5-6,11H2,1-4H3,(H,24,25,26,27);2H,1H2/t17-;16-;14-;/m000./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;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]prop-2-enamide;prop-2-enoyl chloride?

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;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]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1521.36 g/mol, XLogP of 13.33, 32 rotatable bonds, 4 hydrogen bond donors, and 29 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;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]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 167547074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).