N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

C27H30N6O3 — CID 69053722

IUPACN-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)ncnc2cn1
InChIInChI=1S/C27H30N6O3/c1-3-25(34)32-24-14-21-22(15-28-24)29-16-30-26(21)31-19-7-8-23(17(2)13-19)36-20-9-11-33(12-10-20)27(35)18-5-4-6-18/h3,7-8,13-16,18,20H,1,4-6,9-12H2,2H3,(H,28,32,34)(H,29,30,31)
InChIKeyGYSUBBRKANYMLZ-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.37
Rot. Bonds7

About N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide

N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 69053722) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID69053722
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)ncnc2cn1
InChIInChI=1S/C27H30N6O3/c1-3-25(34)32-24-14-21-22(15-28-24)29-16-30-26(21)31-19-7-8-23(17(2)13-19)36-20-9-11-33(12-10-20)27(35)18-5-4-6-18/h3,7-8,13-16,18,20H,1,4-6,9-12H2,2H3,(H,28,32,34)(H,29,30,31)
InChIKeyGYSUBBRKANYMLZ-UHFFFAOYSA-N
XLogP4.37
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-difluorophenyl)-4-[2-methyl-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]piperidine-1-carboxamide
CID 90988220
cyclopentyl-[4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidin-1-yl]methanone
CID 11306395
cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
2-cyclopentyl-1-[4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidin-1-yl]ethanone
CID 11260333
[4-[2-chloro-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-cyclopentylmethanone
CID 11226183
N-tert-butyl-4-[4-[[6-(dimethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 69056988
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 91576976
N-(2-chlorophenyl)-4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]piperidine-1-carboxamide
CID 91605752
N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
CID 90805697

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide (CID 69053722) is N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OC4CCN(C(=O)C5CCC5)CC4)c(C)c3)ncnc2cn1.
What is the InChIKey of N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is GYSUBBRKANYMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-3-25(34)32-24-14-21-22(15-28-24)29-16-30-26(21)31-19-7-8-23(17(2)13-19)36-20-9-11-33(12-10-20)27(35)18-5-4-6-18/h3,7-8,13-16,18,20H,1,4-6,9-12H2,2H3,(H,28,32,34)(H,29,30,31).
What are the key properties of N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide?
N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 486.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(cyclobutanecarbonyl)piperidin-4-yl]oxy-3-methylanilino]pyrido[3,4-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 69053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).