N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide

C42H52N8O6 — CID 145310905

About N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide

N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 145310905) has the molecular formula C42H52N8O6 and a molecular weight of 764.93 g/mol. Its IUPAC name is N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide
• PubChem CID: 145310905
• Molecular Formula: C42H52N8O6
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.40
• IUPAC Name: N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C42H52N8O6/c1-25-19-27-7-13-34(55-17-15-43)31(20-27)32-21-29(10-14-35(32)56-18-16-44)38(41(54)46-23-36(51)48-25)50(6)37(52)24-47-40(53)33-22-45-39(49-26(33)2)28-8-11-30(12-9-28)42(3,4)5/h7-14,20-22,25,38H,15-19,23-24,43-44H2,1-6H3,(H,46,54)(H,47,53)(H,48,51)
• InChIKey: VKURMKCAARIJAJ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 203.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide?

The IUPAC name of N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide (CID 145310905) is N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=O)NCC(=O)N(C)C1C(=O)NCC(=O)NC(C)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide?

The InChIKey is VKURMKCAARIJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O6/c1-25-19-27-7-13-34(55-17-15-43)31(20-27)32-21-29(10-14-35(32)56-18-16-44)38(41(54)46-23-36(51)48-25)50(6)37(52)24-47-40(53)33-22-45-39(49-26(33)2)28-8-11-30(12-9-28)42(3,4)5/h7-14,20-22,25,38H,15-19,23-24,43-44H2,1-6H3,(H,46,54)(H,47,53)(H,48,51).

What are the key properties of N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide?

N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 764.93 g/mol, XLogP of 3.20, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3,18-bis(2-aminoethoxy)-13-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 145310905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).