tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride

C75H92ClN17O7S3 — CID 167630176

About tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride

tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride (PubChem CID 167630176) has the molecular formula C75H92ClN17O7S3 and a molecular weight of 1475.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride
• PubChem CID: 167630176
• Molecular Formula: C75H92ClN17O7S3
• Molecular Weight: 1475.33 g/mol
• Exact Mass: 1473.62
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1.CC[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1.Cc1nc(CCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1
• InChI: InChI=1S/C26H34N6O3S.C24H28N6O2S.C22H27N5OS.C3H3ClO/c1-17(32(6)25(34)35-26(3,4)5)24(33)28-11-7-8-20-14-21(31-18(2)30-20)15-23-29-16-22(36-23)19-9-12-27-13-10-19;1-5-23(31)30(4)16(2)24(32)26-10-6-7-19-13-20(29-17(3)28-19)14-22-27-15-21(33-22)18-8-11-25-12-9-18;1-4-15(2)22(28)24-9-5-6-18-12-19(27-16(3)26-18)13-21-25-14-20(29-21)17-7-10-23-11-8-17;1-2-3(4)5/h9-10,12-14,16-17H,7-8,11,15H2,1-6H3,(H,28,33);5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,26,32);7-8,10-12,14-15H,4-6,9,13H2,1-3H3,(H,24,28);2H,1H2/t17-;16-;15-;/m001./s1
• InChIKey: NRFCZKXGOICOFC-NNGPPMAZSA-N
• XLogP: 12.10
• TPSA: 308.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.33
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride (CID 167630176) is tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N(C)[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1.CC[C@@H](C)C(=O)NCCCc1cc(Cc2ncc(-c3ccncc3)s2)nc(C)n1.Cc1nc(CCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride?

The InChIKey is NRFCZKXGOICOFC-NNGPPMAZSA-N. The full InChI is InChI=1S/C26H34N6O3S.C24H28N6O2S.C22H27N5OS.C3H3ClO/c1-17(32(6)25(34)35-26(3,4)5)24(33)28-11-7-8-20-14-21(31-18(2)30-20)15-23-29-16-22(36-23)19-9-12-27-13-10-19;1-5-23(31)30(4)16(2)24(32)26-10-6-7-19-13-20(29-17(3)28-19)14-22-27-15-21(33-22)18-8-11-25-12-9-18;1-4-15(2)22(28)24-9-5-6-18-12-19(27-16(3)26-18)13-21-25-14-20(29-21)17-7-10-23-11-8-17;1-2-3(4)5/h9-10,12-14,16-17H,7-8,11,15H2,1-6H3,(H,28,33);5,8-9,11-13,15-16H,1,6-7,10,14H2,2-4H3,(H,26,32);7-8,10-12,14-15H,4-6,9,13H2,1-3H3,(H,24,28);2H,1H2/t17-;16-;15-;/m001./s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride?

tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride has a molecular weight of 1475.33 g/mol, XLogP of 12.10, 29 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propylamino]-1-oxopropan-2-yl]carbamate;(2R)-2-methyl-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]butanamide;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]propanamide;prop-2-enoyl chloride is sourced from PubChem (CID 167630176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).