4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine

C103H159ClN36O13 — CID 160678307

About 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine

4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 160678307) has the molecular formula C103H159ClN36O13 and a molecular weight of 2145.10 g/mol. Its IUPAC name is 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• PubChem CID: 160678307
• Molecular Formula: C103H159ClN36O13
• Molecular Weight: 2145.10 g/mol
• Exact Mass: 2143.26
• IUPAC Name: 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
• SMILES: CC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCCCC1.CCOC(=O)C=O.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)c(NC4(CN)CCCCC4)n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1
• InChI: InChI=1S/C26H39N9O4.C26H41N9O2.C21H33N9.C16H24ClN5O4.C10H16N4.C4H6O3/c1-25(2,3)39-24(36)29-18-26(10-6-5-7-11-26)32-22-20(35(37)38)17-28-23(31-22)30-21-9-8-19(16-27-21)34-14-12-33(4)13-15-34;1-25(2,3)37-24(36)30-18-26(10-6-5-7-11-26)33-22-20(27)17-29-23(32-22)31-21-9-8-19(16-28-21)35-14-12-34(4)13-15-35;1-29-9-11-30(12-10-29)16-5-6-18(24-13-16)26-20-25-14-17(23)19(27-20)28-21(15-22)7-3-2-4-8-21;1-15(2,3)26-14(23)19-10-16(7-5-4-6-8-16)21-12-11(22(24)25)9-18-13(17)20-12;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;1-2-7-4(6)3-5/h8-9,16-17H,5-7,10-15,18H2,1-4H3,(H,29,36)(H2,27,28,30,31,32);8-9,16-17H,5-7,10-15,18,27H2,1-4H3,(H,30,36)(H2,28,29,31,32,33);5-6,13-14H,2-4,7-12,15,22-23H2,1H3,(H2,24,25,26,27,28);9H,4-8,10H2,1-3H3,(H,19,23)(H,18,20,21);2-3,8H,4-7H2,1H3,(H2,11,12);3H,2H2,1H3
• InChIKey: RNURZWDYCCCREX-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 613.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.10
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The IUPAC name of 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 160678307) is 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

What is the SMILES notation for 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The canonical SMILES for 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine is CC(C)(C)OC(=O)NCC1(Nc2nc(Cl)ncc2[N+](=O)[O-])CCCCC1.CCOC(=O)C=O.CN1CCN(c2ccc(N)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)c(NC4(CN)CCCCC4)n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1.CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(NC4(CNC(=O)OC(C)(C)C)CCCCC4)n3)nc2)CC1.

What is the InChIKey of 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

The InChIKey is RNURZWDYCCCREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O4.C26H41N9O2.C21H33N9.C16H24ClN5O4.C10H16N4.C4H6O3/c1-25(2,3)39-24(36)29-18-26(10-6-5-7-11-26)32-22-20(35(37)38)17-28-23(31-22)30-21-9-8-19(16-27-21)34-14-12-33(4)13-15-34;1-25(2,3)37-24(36)30-18-26(10-6-5-7-11-26)33-22-20(27)17-29-23(32-22)31-21-9-8-19(16-28-21)35-14-12-34(4)13-15-35;1-29-9-11-30(12-10-29)16-5-6-18(24-13-16)26-20-25-14-17(23)19(27-20)28-21(15-22)7-3-2-4-8-21;1-15(2,3)26-14(23)19-10-16(7-5-4-6-8-16)21-12-11(22(24)25)9-18-13(17)20-12;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9;1-2-7-4(6)3-5/h8-9,16-17H,5-7,10-15,18H2,1-4H3,(H,29,36)(H2,27,28,30,31,32);8-9,16-17H,5-7,10-15,18,27H2,1-4H3,(H,30,36)(H2,28,29,31,32,33);5-6,13-14H,2-4,7-12,15,22-23H2,1H3,(H2,24,25,26,27,28);9H,4-8,10H2,1-3H3,(H,19,23)(H,18,20,21);2-3,8H,4-7H2,1H3,(H2,11,12);3H,2H2,1H3.

What are the key properties of 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?

4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 2145.10 g/mol, XLogP of 13.37, 29 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(aminomethyl)cyclohexyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4,5-triamine;tert-butyl N-[[1-[[5-amino-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[1-[[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;ethyl 2-oxoacetate;5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 160678307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).