tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine

C56H73ClN12O4 — CID 157489438

About tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine

tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine (PubChem CID 157489438) has the molecular formula C56H73ClN12O4 and a molecular weight of 1013.73 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine
• PubChem CID: 157489438
• Molecular Formula: C56H73ClN12O4
• Molecular Weight: 1013.73 g/mol
• Exact Mass: 1012.56
• IUPAC Name: tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine
• SMILES: CN1CCN(c2ccc(Cl)nc2)CC1.Cc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36N6O2.C18H23N3O2.C10H14ClN3/c1-20-16-21(6-7-23(20)18-31-27(35)36-28(2,3)4)22-10-11-29-26(17-22)32-25-9-8-24(19-30-25)34-14-12-33(5)13-15-34;1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h6-11,16-17,19H,12-15,18H2,1-5H3,(H,31,35)(H,29,30,32);5-10H,11H2,1-4H3,(H2,19,20)(H,21,22);2-3,8H,4-7H2,1H3
• InChIKey: BXCFEQGJBXILHI-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 179.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.73
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine?

The IUPAC name of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine (CID 157489438) is tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine.

What is the SMILES notation for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine?

The canonical SMILES for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine is CN1CCN(c2ccc(Cl)nc2)CC1.Cc1cc(-c2ccnc(N)c2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)ccc1CNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine?

The InChIKey is BXCFEQGJBXILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2.C18H23N3O2.C10H14ClN3/c1-20-16-21(6-7-23(20)18-31-27(35)36-28(2,3)4)22-10-11-29-26(17-22)32-25-9-8-24(19-30-25)34-14-12-33(5)13-15-34;1-12-9-13(14-7-8-20-16(19)10-14)5-6-15(12)11-21-17(22)23-18(2,3)4;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h6-11,16-17,19H,12-15,18H2,1-5H3,(H,31,35)(H,29,30,32);5-10H,11H2,1-4H3,(H2,19,20)(H,21,22);2-3,8H,4-7H2,1H3.

What are the key properties of tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine?

tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine has a molecular weight of 1013.73 g/mol, XLogP of 10.12, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(2-amino-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine is sourced from PubChem (CID 157489438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).