5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide

C29H36N6O3 — CID 71195573

IUPAC5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnc(C)c(C(=O)Nc3ccc(NCC(C)C)nc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H36N6O3/c1-17(2)14-32-25-9-8-22(15-33-25)34-28(38)24-13-23(16-31-18(24)3)35-27(37)20-10-19(26(36)30-7)11-21(12-20)29(4,5)6/h8-13,15-17H,14H2,1-7H3,(H,30,36)(H,32,33)(H,34,38)(H,35,37)
InChIKeyVKBBXELXNOKMAS-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.01
Rot. Bonds8

About 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide

5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide (PubChem CID 71195573) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide
PubChem CID71195573
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnc(C)c(C(=O)Nc3ccc(NCC(C)C)nc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H36N6O3/c1-17(2)14-32-25-9-8-22(15-33-25)34-28(38)24-13-23(16-31-18(24)3)35-27(37)20-10-19(26(36)30-7)11-21(12-20)29(4,5)6/h8-13,15-17H,14H2,1-7H3,(H,30,36)(H,32,33)(H,34,38)(H,35,37)
InChIKeyVKBBXELXNOKMAS-UHFFFAOYSA-N
XLogP5.01
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide
CID 89360417
5-[(3-amino-5-tert-butylbenzoyl)amino]-2-methyl-N-[6-(propan-2-ylamino)-3-pyridinyl]pyridine-3-carboxamide
CID 89360543
5-(3-fluoro-5-piperidin-1-ylanilino)-2-methyl-N-[6-(2-methylpropylamino)-3-pyridinyl]pyridine-3-carboxamide
CID 69085054
5-[(3-tert-butyl-5-cyanobenzoyl)amino]-N-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-2-methylpyridine-3-carboxamide
CID 69034645
2-(4-methylphenyl)-N-[6-(2-methylpropylamino)-3-pyridinyl]acetamide
CID 113009635
N-[6-(2-hydroxypropylamino)-3-pyridinyl]-2-methylbenzamide
CID 82022480
6-(2-methylpropylamino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109151861
2-(4-fluorophenyl)-N-[6-(2-methylpropylamino)-3-pyridinyl]acetamide
CID 113009609
4-amino-N-[6-(2-methylpropylamino)-3-pyridinyl]butanamide
CID 39179065
4-tert-butyl-N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]benzamide
CID 113010730
3-fluoro-N-[5-(2-methylpropylamino)-2-pyridinyl]benzamide
CID 113024101
3-chloro-N-[5-(2-methylpropylamino)-2-pyridinyl]benzamide
CID 113024131

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide (CID 71195573) is 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)Nc2cnc(C)c(C(=O)Nc3ccc(NCC(C)C)nc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide?
The InChIKey is VKBBXELXNOKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-17(2)14-32-25-9-8-22(15-33-25)34-28(38)24-13-23(16-31-18(24)3)35-27(37)20-10-19(26(36)30-7)11-21(12-20)29(4,5)6/h8-13,15-17H,14H2,1-7H3,(H,30,36)(H,32,33)(H,34,38)(H,35,37).
What are the key properties of 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide?
5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide has a molecular weight of 516.65 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-N-methyl-3-N-[6-methyl-5-[[6-(2-methylpropylamino)-3-pyridinyl]carbamoyl]-3-pyridinyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71195573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).