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

C54H71ClN14O4 — CID 159840906

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

tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine (PubChem CID 159840906) has the molecular formula C54H71ClN14O4 and a molecular weight of 1015.71 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine
• PubChem CID: 159840906
• Molecular Formula: C54H71ClN14O4
• Molecular Weight: 1015.71 g/mol
• Exact Mass: 1014.55
• IUPAC Name: tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine
• SMILES: CN1CCN(c2ccc(Cl)nc2)CC1.Cc1cc(-c2cc(N)ncn2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)ncn2)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35N7O2.C17H22N4O2.C10H14ClN3/c1-19-14-20(6-7-21(19)16-29-26(35)36-27(2,3)4)23-15-25(31-18-30-23)32-24-9-8-22(17-28-24)34-12-10-33(5)11-13-34;1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H,29,35)(H,28,30,31,32);5-8,10H,9H2,1-4H3,(H,19,22)(H2,18,20,21);2-3,8H,4-7H2,1H3
• InChIKey: NOQWYSLFCYKQSG-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 205.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.71
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine (CID 159840906) is tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine.

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

The canonical SMILES for tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine is CN1CCN(c2ccc(Cl)nc2)CC1.Cc1cc(-c2cc(N)ncn2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(-c2cc(Nc3ccc(N4CCN(C)CC4)cn3)ncn2)ccc1CNC(=O)OC(C)(C)C.

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

The InChIKey is NOQWYSLFCYKQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2.C17H22N4O2.C10H14ClN3/c1-19-14-20(6-7-21(19)16-29-26(35)36-27(2,3)4)23-15-25(31-18-30-23)32-24-9-8-22(17-28-24)34-12-10-33(5)11-13-34;1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H,29,35)(H,28,30,31,32);5-8,10H,9H2,1-4H3,(H,19,22)(H2,18,20,21);2-3,8H,4-7H2,1H3.

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

tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine has a molecular weight of 1015.71 g/mol, XLogP of 8.91, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(6-aminopyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-(6-chloro-3-pyridinyl)-4-methylpiperazine is sourced from PubChem (CID 159840906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).