4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide

C90H117N15O7 — CID 123989674

IUPAC4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide
SMILESCCCCCCCCOc1ccc(C(=O)Nc2nc(NC)cc(NC(=O)c3ccc(C)cc3)n2)cc1.CNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.CNc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H49N5O2.C28H35N5O3.C27H33N5O2/c1-32(2,3)21-34(7,8)25-16-12-23(13-17-25)29(41)37-28-20-27(36-11)38-31(39-28)40-30(42)24-14-18-26(19-15-24)35(9,10)22-33(4,5)6;1-4-5-6-7-8-9-18-36-23-16-14-22(15-17-23)27(35)33-28-31-24(29-3)19-25(32-28)30-26(34)21-12-10-20(2)11-13-21;1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h12-20H,21-22H2,1-11H3,(H3,36,37,38,39,40,41,42);10-17,19H,4-9,18H2,1-3H3,(H3,29,30,31,32,33,34,35);8-16H,1-7H3,(H3,28,29,30,31,32,33,34)
InChIKeyKKSUDVGJDHXIRX-UHFFFAOYSA-N
MW1521.02 g/mol
LogP20.14
Rot. Bonds27

About 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide

4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide (PubChem CID 123989674) has the molecular formula C90H117N15O7 and a molecular weight of 1521.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide
PubChem CID123989674
Molecular FormulaC90H117N15O7
Molecular Weight1521.02 g/mol
Exact Mass1519.93
IUPAC Name4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide
SMILESCCCCCCCCOc1ccc(C(=O)Nc2nc(NC)cc(NC(=O)c3ccc(C)cc3)n2)cc1.CNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.CNc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C35H49N5O2.C28H35N5O3.C27H33N5O2/c1-32(2,3)21-34(7,8)25-16-12-23(13-17-25)29(41)37-28-20-27(36-11)38-31(39-28)40-30(42)24-14-18-26(19-15-24)35(9,10)22-33(4,5)6;1-4-5-6-7-8-9-18-36-23-16-14-22(15-17-23)27(35)33-28-31-24(29-3)19-25(32-28)30-26(34)21-12-10-20(2)11-13-21;1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h12-20H,21-22H2,1-11H3,(H3,36,37,38,39,40,41,42);10-17,19H,4-9,18H2,1-3H3,(H3,29,30,31,32,33,34,35);8-16H,1-7H3,(H3,28,29,30,31,32,33,34)
InChIKeyKKSUDVGJDHXIRX-UHFFFAOYSA-N
XLogP20.14
TPSA297.26 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.02
LogP ≤ 520.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide (CID 123989674) is 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide is CCCCCCCCOc1ccc(C(=O)Nc2nc(NC)cc(NC(=O)c3ccc(C)cc3)n2)cc1.CNc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)C)cc2)n1.CNc1cc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)nc(NC(=O)c2ccc(C(C)(C)CC(C)(C)C)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide?
The InChIKey is KKSUDVGJDHXIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O2.C28H35N5O3.C27H33N5O2/c1-32(2,3)21-34(7,8)25-16-12-23(13-17-25)29(41)37-28-20-27(36-11)38-31(39-28)40-30(42)24-14-18-26(19-15-24)35(9,10)22-33(4,5)6;1-4-5-6-7-8-9-18-36-23-16-14-22(15-17-23)27(35)33-28-31-24(29-3)19-25(32-28)30-26(34)21-12-10-20(2)11-13-21;1-26(2,3)19-12-8-17(9-13-19)23(33)29-22-16-21(28-7)30-25(31-22)32-24(34)18-10-14-20(15-11-18)27(4,5)6/h12-20H,21-22H2,1-11H3,(H3,36,37,38,39,40,41,42);10-17,19H,4-9,18H2,1-3H3,(H3,29,30,31,32,33,34,35);8-16H,1-7H3,(H3,28,29,30,31,32,33,34).
What are the key properties of 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide?
4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 1521.02 g/mol, XLogP of 20.14, 27 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[(4-tert-butylbenzoyl)amino]-6-(methylamino)pyrimidin-4-yl]benzamide;N-[6-(methylamino)-2-[[4-(2,4,4-trimethylpentan-2-yl)benzoyl]amino]pyrimidin-4-yl]-4-(2,4,4-trimethylpentan-2-yl)benzamide;4-methyl-N-[6-(methylamino)-2-[(4-octoxybenzoyl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 123989674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).