N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide

C25H23N5O2 — CID 162699485

IUPACN-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)C=C)c1cccc(Nc2ncc3cc(-c4c(C)cc[nH]c4=O)ccc3n2)c1
InChIInChI=1S/C25H23N5O2/c1-4-22(31)30(5-2)20-8-6-7-19(14-20)28-25-27-15-18-13-17(9-10-21(18)29-25)23-16(3)11-12-26-24(23)32/h4,6-15H,1,5H2,2-3H3,(H,26,32)(H,27,28,29)/i2D3,5D2
InChIKeyCNFLZPIWPBMQNA-ZTIZGVCASA-N
MW430.52 g/mol
LogP4.58
Rot. Bonds7

About N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide

N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide (PubChem CID 162699485) has the molecular formula C25H23N5O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
PubChem CID162699485
Molecular FormulaC25H23N5O2
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=O)C=C)c1cccc(Nc2ncc3cc(-c4c(C)cc[nH]c4=O)ccc3n2)c1
InChIInChI=1S/C25H23N5O2/c1-4-22(31)30(5-2)20-8-6-7-19(14-20)28-25-27-15-18-13-17(9-10-21(18)29-25)23-16(3)11-12-26-24(23)32/h4,6-15H,1,5H2,2-3H3,(H,26,32)(H,27,28,29)/i2D3,5D2
InChIKeyCNFLZPIWPBMQNA-ZTIZGVCASA-N
XLogP4.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide with MolForge

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Related Compounds

N-ethyl-N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 146690128
3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1H-pyridin-2-one
CID 162699487
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 162699491
benzyl 3-[2-[3-[ethyl(prop-2-enoyl)amino]anilino]quinazolin-6-yl]-4-methyl-2-oxopyridine-1-carboxylate
CID 162699474
N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557186
3-[2-(3-aminoanilino)quinazolin-6-yl]-4-methyl-1H-pyridin-2-one;(E)-6-bromo-N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]hex-4-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]but-2-enamide;N-methylmethanamine
CID 163594756
N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 163557184
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 162699496
N-ethyl-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]but-2-ynamide
CID 163491081
N-[3-[[6-[4-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 162699483
2-[2-[3-(ethylamino)anilino]quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one
CID 163516568
N-[6-(2-chloro-6-hydroxyphenyl)quinazolin-2-yl]-N-methylprop-2-enamide
CID 118259210

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide?
The IUPAC name of N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide (CID 162699485) is N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide.
What is the SMILES notation for N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide?
The canonical SMILES for N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide is [2H]C([2H])([2H])C([2H])([2H])N(C(=O)C=C)c1cccc(Nc2ncc3cc(-c4c(C)cc[nH]c4=O)ccc3n2)c1.
What is the InChIKey of N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide?
The InChIKey is CNFLZPIWPBMQNA-ZTIZGVCASA-N. The full InChI is InChI=1S/C25H23N5O2/c1-4-22(31)30(5-2)20-8-6-7-19(14-20)28-25-27-15-18-13-17(9-10-21(18)29-25)23-16(3)11-12-26-24(23)32/h4,6-15H,1,5H2,2-3H3,(H,26,32)(H,27,28,29)/i2D3,5D2.
What are the key properties of N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide?
N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide has a molecular weight of 430.52 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(4-methyl-2-oxo-1H-pyridin-3-yl)quinazolin-2-yl]amino]phenyl]-N-(1,1,2,2,2-pentadeuterioethyl)prop-2-enamide is sourced from PubChem (CID 162699485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).