4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

C25H26N6O — CID 90877367

IUPAC4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC#CC(C)NCC=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIInChI=1S/C25H26N6O/c1-4-19(3)26-13-7-12-25(32)31-22-11-6-10-21(15-22)30-24-16-23(27-17-28-24)29-20-9-5-8-18(2)14-20/h1,5-12,14-17,19,26H,13H2,2-3H3,(H,31,32)(H2,27,28,29,30)
InChIKeyGMVJIYIGYNVMQU-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.38
Rot. Bonds9

About 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 90877367) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID90877367
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC#CC(C)NCC=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1
InChIInChI=1S/C25H26N6O/c1-4-19(3)26-13-7-12-25(32)31-22-11-6-10-21(15-22)30-24-16-23(27-17-28-24)29-20-9-5-8-18(2)14-20/h1,5-12,14-17,19,26H,13H2,2-3H3,(H,31,32)(H2,27,28,29,30)
InChIKeyGMVJIYIGYNVMQU-UHFFFAOYSA-N
XLogP4.38
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(but-3-yn-2-ylamino)-N-(3-methylphenyl)acetamide
CID 114416946
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
CID 143794355
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
N-[3-[[6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864949
6-(3-methylanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355798
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
N-[3-[[6-(propan-2-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112854630
N-[3-[[6-(2,5-dimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865208
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-piperazin-1-ylbut-2-enamide
CID 77229554
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 90877367) is 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is C#CC(C)NCC=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(C)c3)ncn2)c1.
What is the InChIKey of 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is GMVJIYIGYNVMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-4-19(3)26-13-7-12-25(32)31-22-11-6-10-21(15-22)30-24-16-23(27-17-28-24)29-20-9-5-8-18(2)14-20/h1,5-12,14-17,19,26H,13H2,2-3H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 426.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 90877367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).