tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride

C71H88ClN21O7S3 — CID 167568782

About tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride (PubChem CID 167568782) has the molecular formula C71H88ClN21O7S3 and a molecular weight of 1479.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
• PubChem CID: 167568782
• Molecular Formula: C71H88ClN21O7S3
• Molecular Weight: 1479.28 g/mol
• Exact Mass: 1477.60
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C25H33N7O3S.C23H27N7O2S.C20H25N7OS.C3H3ClO/c1-16(32(6)24(34)35-25(3,4)5)22(33)27-13-12-26-20-14-21(30-17(2)29-20)31-23-28-15-19(36-23)18-10-8-7-9-11-18;1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-2-3(4)5/h7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31);5-10,13-15H,1,11-12H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);2H,1H2/t16-;15-;13-;/m000./s1
• InChIKey: FPVPYIVOYYRVIT-YECWCNEDSA-N
• XLogP: 11.37
• TPSA: 354.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1479.28
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride (CID 167568782) is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?

The InChIKey is FPVPYIVOYYRVIT-YECWCNEDSA-N. The full InChI is InChI=1S/C25H33N7O3S.C23H27N7O2S.C20H25N7OS.C3H3ClO/c1-16(32(6)24(34)35-25(3,4)5)22(33)27-13-12-26-20-14-21(30-17(2)29-20)31-23-28-15-19(36-23)18-10-8-7-9-11-18;1-5-21(31)30(4)15(2)22(32)25-12-11-24-19-13-20(28-16(3)27-19)29-23-26-14-18(33-23)17-9-7-6-8-10-17;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-2-3(4)5/h7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31);5-10,13-15H,1,11-12H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);2H,1H2/t16-;15-;13-;/m000./s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride?

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride has a molecular weight of 1479.28 g/mol, XLogP of 11.37, 29 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide;prop-2-enoyl chloride is sourced from PubChem (CID 167568782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).