3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide

C27H40N6O3 — CID 146846707

IUPAC3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)C=C(N)C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C27H40N6O3/c1-16-9-10-17(11-22(16)33(30)14-20(29)25(35)31-15-26(2,3)4)24(34)32-21-13-18(27(5,6)7)12-19(28)23(21)36-8/h9-14H,15,28-30H2,1-8H3,(H,31,35)(H,32,34)
InChIKeySHIBEKKFQGIBEZ-UHFFFAOYSA-N
MW496.66 g/mol
LogP3.78
Rot. Bonds7

About 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide

3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide (PubChem CID 146846707) has the molecular formula C27H40N6O3 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
PubChem CID146846707
Molecular FormulaC27H40N6O3
Molecular Weight496.66 g/mol
Exact Mass496.32
IUPAC Name3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)C=C(N)C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C27H40N6O3/c1-16-9-10-17(11-22(16)33(30)14-20(29)25(35)31-15-26(2,3)4)24(34)32-21-13-18(27(5,6)7)12-19(28)23(21)36-8/h9-14H,15,28-30H2,1-8H3,(H,31,35)(H,32,34)
InChIKeySHIBEKKFQGIBEZ-UHFFFAOYSA-N
XLogP3.78
TPSA148.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[amino-[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide
CID 142903831
3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(5-tert-butyl-2,3-dimethoxyphenyl)-4-methylbenzamide
CID 143060814
3-[amino-[(1Z)-2-amino-4-methylpenta-1,4-dienyl]amino]-N-(5-tert-butyl-2-methoxy-3-methylphenyl)-4-methylbenzamide
CID 143110891
3-[amino-[(Z)-2-amino-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903953
3-[amino-[(Z)-2-amino-3-(methylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide;1-methylcyclohepta-1,3,5-triene
CID 142903865
3-[amino-[(Z,3E)-2-amino-3-[(1-aminoethylideneamino)methylidene]pent-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110808
3-[amino-[(1Z)-2-amino-3-[(N,N,N'-trimethylcarbamimidoyl)amino]buta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110708
3-[amino-[(Z)-2-amino-3-[[(3E,5Z)-octa-3,5,7-trien-2-yl]amino]-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 142903799
1-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)pyrazole-4-carboxamide
CID 11540457
3-[amino-[(1Z,3E)-2-amino-4-[amino(cyclopropyl)amino]-3-methylpenta-1,3-dienyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110718
3-[amino-[(Z)-2-amino-2-(6-chloro-3-pyridinyl)ethenyl]amino]-N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methylbenzamide
CID 143110866
3-[[(Z)-2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-[5-tert-butyl-3-(1,3-dioxolan-2-yl)-2-methoxyphenyl]-4-methylbenzamide;azane;molecular hydrogen
CID 143060790

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The IUPAC name of 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide (CID 146846707) is 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The canonical SMILES for 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide is COc1c(N)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(N(N)C=C(N)C(=O)NCC(C)(C)C)c1.
What is the InChIKey of 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
The InChIKey is SHIBEKKFQGIBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O3/c1-16-9-10-17(11-22(16)33(30)14-20(29)25(35)31-15-26(2,3)4)24(34)32-21-13-18(27(5,6)7)12-19(28)23(21)36-8/h9-14H,15,28-30H2,1-8H3,(H,31,35)(H,32,34).
What are the key properties of 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide?
3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide has a molecular weight of 496.66 g/mol, XLogP of 3.78, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-amino-3-(2,2-dimethylpropylamino)-3-oxoprop-1-enyl]amino]-N-(3-amino-5-tert-butyl-2-methoxyphenyl)-4-methylbenzamide is sourced from PubChem (CID 146846707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).