10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione

C33H43N9O4 — CID 154816081

IUPAC10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
SMILESCC(C)CCN1C(=O)CN(C(=O)c2cnc(N)nc2-c2ccccc2)CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C33H43N9O4/c1-21(2)13-16-42-23-11-12-26-24(17-23)30(38-40(26)4)32(46)39(3)19-27(43)35-14-8-15-41(20-28(42)44)31(45)25-18-36-33(34)37-29(25)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,8,11-17,19-20H2,1-4H3,(H,35,43)(H2,34,36,37)
InChIKeyHONGUVWZLNVYGK-UHFFFAOYSA-N
MW629.77 g/mol
LogP1.93
Rot. Bonds5

About 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione

10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione (PubChem CID 154816081) has the molecular formula C33H43N9O4 and a molecular weight of 629.77 g/mol. Its IUPAC name is 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione.

Molecular Properties

Compound Name10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
PubChem CID154816081
Molecular FormulaC33H43N9O4
Molecular Weight629.77 g/mol
Exact Mass629.34
IUPAC Name10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
SMILESCC(C)CCN1C(=O)CN(C(=O)c2cnc(N)nc2-c2ccccc2)CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC1CC3
InChIInChI=1S/C33H43N9O4/c1-21(2)13-16-42-23-11-12-26-24(17-23)30(38-40(26)4)32(46)39(3)19-27(43)35-14-8-15-41(20-28(42)44)31(45)25-18-36-33(34)37-29(25)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,8,11-17,19-20H2,1-4H3,(H,35,43)(H2,34,36,37)
InChIKeyHONGUVWZLNVYGK-UHFFFAOYSA-N
XLogP1.93
TPSA159.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.77
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione with MolForge

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Related Compounds

10-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 154823903
10-(6,7-dimethoxy-3-methyl-1-benzofuran-2-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione
CID 155913759
7-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-17-methyl-12-(3-methylbutyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
CID 154819847
(2-amino-4-phenylpyrimidin-5-yl)-(4-piperidin-4-ylpiperidin-1-yl)methanone
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CID 155503442
17-(3-methylbutyl)-7-(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)-3,7,12,17,18-pentazatricyclo[11.5.2.016,19]icosa-1(18),16(19)-diene-2,11-dione
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Frequently Asked Questions

What is the IUPAC name of 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?
The IUPAC name of 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione (CID 154816081) is 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione.
What is the SMILES notation for 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?
The canonical SMILES for 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione is CC(C)CCN1C(=O)CN(C(=O)c2cnc(N)nc2-c2ccccc2)CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2CC1CC3.
What is the InChIKey of 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?
The InChIKey is HONGUVWZLNVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O4/c1-21(2)13-16-42-23-11-12-26-24(17-23)30(38-40(26)4)32(46)39(3)19-27(43)35-14-8-15-41(20-28(42)44)31(45)25-18-36-33(34)37-29(25)22-9-6-5-7-10-22/h5-7,9-10,18,21,23H,8,11-17,19-20H2,1-4H3,(H,35,43)(H2,34,36,37).
What are the key properties of 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione?
10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione has a molecular weight of 629.77 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-amino-4-phenylpyrimidine-5-carbonyl)-3,18-dimethyl-13-(3-methylbutyl)-3,6,10,13,18,19-hexazatricyclo[12.5.2.017,20]henicosa-1(19),17(20)-diene-2,5,12-trione is sourced from PubChem (CID 154816081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).