(4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride

C47H55Cl3N12O4S2 — CID 159080069

About (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride

(4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride (PubChem CID 159080069) has the molecular formula C47H55Cl3N12O4S2 and a molecular weight of 1022.53 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride
• PubChem CID: 159080069
• Molecular Formula: C47H55Cl3N12O4S2
• Molecular Weight: 1022.53 g/mol
• Exact Mass: 1020.30
• IUPAC Name: (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride
• SMILES: Cc1nc(C)c(-c2nc(NC3CCN(C(=O)c4ccc(N)cc4)CC3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(NC3CCN(C(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)CC3)ncc2Cl)s1.Cl
• InChI: InChI=1S/C26H31ClN6O3S.C21H23ClN6OS.ClH/c1-15-22(37-16(2)29-15)21-20(27)14-28-24(32-21)30-19-10-12-33(13-11-19)23(34)17-6-8-18(9-7-17)31-25(35)36-26(3,4)5;1-12-19(30-13(2)25-12)18-17(22)11-24-21(27-18)26-16-7-9-28(10-8-16)20(29)14-3-5-15(23)6-4-14;/h6-9,14,19H,10-13H2,1-5H3,(H,31,35)(H,28,30,32);3-6,11,16H,7-10,23H2,1-2H3,(H,24,26,27);1H
• InChIKey: COTBYUNLKFIZEH-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 206.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.53
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride?

The IUPAC name of (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride (CID 159080069) is (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride.

What is the SMILES notation for (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride?

The canonical SMILES for (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride is Cc1nc(C)c(-c2nc(NC3CCN(C(=O)c4ccc(N)cc4)CC3)ncc2Cl)s1.Cc1nc(C)c(-c2nc(NC3CCN(C(=O)c4ccc(NC(=O)OC(C)(C)C)cc4)CC3)ncc2Cl)s1.Cl.

What is the InChIKey of (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride?

The InChIKey is COTBYUNLKFIZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3S.C21H23ClN6OS.ClH/c1-15-22(37-16(2)29-15)21-20(27)14-28-24(32-21)30-19-10-12-33(13-11-19)23(34)17-6-8-18(9-7-17)31-25(35)36-26(3,4)5;1-12-19(30-13(2)25-12)18-17(22)11-24-21(27-18)26-16-7-9-28(10-8-16)20(29)14-3-5-15(23)6-4-14;/h6-9,14,19H,10-13H2,1-5H3,(H,31,35)(H,28,30,32);3-6,11,16H,7-10,23H2,1-2H3,(H,24,26,27);1H.

What are the key properties of (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride?

(4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride has a molecular weight of 1022.53 g/mol, XLogP of 10.53, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone;tert-butyl N-[4-[4-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 159080069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).