tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride

C77H94ClN21O7S3 — CID 167572586

About tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride

tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 167572586) has the molecular formula C77H94ClN21O7S3 and a molecular weight of 1557.39 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 167572586
• Molecular Formula: C77H94ClN21O7S3
• Molecular Weight: 1557.39 g/mol
• Exact Mass: 1555.65
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CN[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C27H35N7O3S.C25H29N7O2S.C22H27N7OS.C3H3ClO/c1-17(33(6)26(36)37-27(3,4)5)21(35)13-19-9-12-34(16-19)24-14-23(30-18(2)31-24)32-25-29-15-22(38-25)20-7-10-28-11-8-20;1-5-24(34)31(4)16(2)20(33)12-18-8-11-32(15-18)23-13-22(28-17(3)29-23)30-25-27-14-21(35-25)19-6-9-26-10-7-19;1-14(23-3)18(30)10-16-6-9-29(13-16)21-11-20(26-15(2)27-21)28-22-25-12-19(31-22)17-4-7-24-8-5-17;1-2-3(4)5/h7-8,10-11,14-15,17,19H,9,12-13,16H2,1-6H3,(H,29,30,31,32);5-7,9-10,13-14,16,18H,1,8,11-12,15H2,2-4H3,(H,27,28,29,30);4-5,7-8,11-12,14,16,23H,6,9-10,13H2,1-3H3,(H,25,26,27,28);2H,1H2/t17-,19+;16-,18+;14-,16+;/m000./s1
• InChIKey: GCGUJLCDXTWNJI-BTCBRXMMSA-N
• XLogP: 13.33
• TPSA: 330.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.39
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)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride (CID 167572586) is tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.CN[C@@H](C)C(=O)C[C@H]1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)C1.Cc1nc(Nc2ncc(-c3ccncc3)s2)cc(N2CC[C@H](CC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is GCGUJLCDXTWNJI-BTCBRXMMSA-N. The full InChI is InChI=1S/C27H35N7O3S.C25H29N7O2S.C22H27N7OS.C3H3ClO/c1-17(33(6)26(36)37-27(3,4)5)21(35)13-19-9-12-34(16-19)24-14-23(30-18(2)31-24)32-25-29-15-22(38-25)20-7-10-28-11-8-20;1-5-24(34)31(4)16(2)20(33)12-18-8-11-32(15-18)23-13-22(28-17(3)29-23)30-25-27-14-21(35-25)19-6-9-26-10-7-19;1-14(23-3)18(30)10-16-6-9-29(13-16)21-11-20(26-15(2)27-21)28-22-25-12-19(31-22)17-4-7-24-8-5-17;1-2-3(4)5/h7-8,10-11,14-15,17,19H,9,12-13,16H2,1-6H3,(H,29,30,31,32);5-7,9-10,13-14,16,18H,1,8,11-12,15H2,2-4H3,(H,27,28,29,30);4-5,7-8,11-12,14,16,23H,6,9-10,13H2,1-3H3,(H,25,26,27,28);2H,1H2/t17-,19+;16-,18+;14-,16+;/m000./s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride?

tert-butyl N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1557.39 g/mol, XLogP of 13.33, 26 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)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]carbamate;(3S)-3-(methylamino)-1-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]butan-2-one;N-methyl-N-[(2S)-4-[(3R)-1-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]-3-oxobutan-2-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 167572586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).