6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide

C93H92Cl4F12N30O11S4 — CID 159663758

About 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide

6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide (PubChem CID 159663758) has the molecular formula C93H92Cl4F12N30O11S4 and a molecular weight of 2304.01 g/mol. Its IUPAC name is 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide
• PubChem CID: 159663758
• Molecular Formula: C93H92Cl4F12N30O11S4
• Molecular Weight: 2304.01 g/mol
• Exact Mass: 2300.50
• IUPAC Name: 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide
• SMILES: CC(NC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC(=O)CN)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC/N=C2/CC=NN2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCCCN)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C28H31ClF3N7O4S.C23H21ClF3N9O2S.C21H19ClF3N7O3S.C21H21ClF3N7O2S/c1-15(25-34-13-22(44-25)21(40)10-17-9-18(28(30,31)32)19(29)12-33-17)37-24(41)20-11-23(36-14-35-20)38-16-5-7-39(8-6-16)26(42)43-27(2,3)4;1-12(35-21(38)16-8-20(33-11-32-16)29-5-4-28-19-2-3-34-36-19)22-31-10-18(39-22)17(37)7-13-6-14(23(25,26)27)15(24)9-30-13;1-10(32-19(35)15-4-18(31-9-30-15)28-6-12(33)5-26)20-29-8-17(36-20)16(34)3-11-2-13(21(23,24)25)14(22)7-27-11;1-11(32-19(34)15-7-18(31-10-30-15)27-4-2-3-26)20-29-9-17(35-20)16(33)6-12-5-13(21(23,24)25)14(22)8-28-12/h9,11-16H,5-8,10H2,1-4H3,(H,37,41)(H,35,36,38);3,6,8-12H,2,4-5,7H2,1H3,(H,28,36)(H,35,38)(H,29,32,33);2,4,7-10H,3,5-6,26H2,1H3,(H,32,35)(H,28,30,31);5,7-11H,2-4,6,26H2,1H3,(H,32,34)(H,27,30,31)
• InChIKey: MTDIRYRZLHJBSH-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 574.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 38
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.01
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide (CID 159663758) is 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC(=O)CN)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC/N=C2/CC=NN2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCCCN)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide?

The InChIKey is MTDIRYRZLHJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N7O4S.C23H21ClF3N9O2S.C21H19ClF3N7O3S.C21H21ClF3N7O2S/c1-15(25-34-13-22(44-25)21(40)10-17-9-18(28(30,31)32)19(29)12-33-17)37-24(41)20-11-23(36-14-35-20)38-16-5-7-39(8-6-16)26(42)43-27(2,3)4;1-12(35-21(38)16-8-20(33-11-32-16)29-5-4-28-19-2-3-34-36-19)22-31-10-18(39-22)17(37)7-13-6-14(23(25,26)27)15(24)9-30-13;1-10(32-19(35)15-4-18(31-9-30-15)28-6-12(33)5-26)20-29-8-17(36-20)16(34)3-11-2-13(21(23,24)25)14(22)7-27-11;1-11(32-19(34)15-7-18(31-10-30-15)27-4-2-3-26)20-29-9-17(35-20)16(33)6-12-5-13(21(23,24)25)14(22)8-28-12/h9,11-16H,5-8,10H2,1-4H3,(H,37,41)(H,35,36,38);3,6,8-12H,2,4-5,7H2,1H3,(H,28,36)(H,35,38)(H,29,32,33);2,4,7-10H,3,5-6,26H2,1H3,(H,32,35)(H,28,30,31);5,7-11H,2-4,6,26H2,1H3,(H,32,34)(H,27,30,31).

What are the key properties of 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide?

6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide has a molecular weight of 2304.01 g/mol, XLogP of 15.97, 38 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-amino-2-oxopropyl)amino]-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;6-(3-aminopropylamino)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[6-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]-6-[2-(1,4-dihydropyrazol-5-ylideneamino)ethylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 159663758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).