4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C20H21FN6O — CID 91280354

IUPAC4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCc1cc(Nc2ncnc3cnc(NC(=O)C=CCN(C)C)cc23)ccc1F
InChIInChI=1S/C20H21FN6O/c1-13-9-14(6-7-16(13)21)25-20-15-10-18(22-11-17(15)23-12-24-20)26-19(28)5-4-8-27(2)3/h4-7,9-12H,8H2,1-3H3,(H,22,26,28)(H,23,24,25)
InChIKeyPJNIVAGWIBZGAY-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.27
Rot. Bonds6

About 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 91280354) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID91280354
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCc1cc(Nc2ncnc3cnc(NC(=O)C=CCN(C)C)cc23)ccc1F
InChIInChI=1S/C20H21FN6O/c1-13-9-14(6-7-16(13)21)25-20-15-10-18(22-11-17(15)23-12-24-20)26-19(28)5-4-8-27(2)3/h4-7,9-12H,8H2,1-3H3,(H,22,26,28)(H,23,24,25)
InChIKeyPJNIVAGWIBZGAY-UHFFFAOYSA-N
XLogP3.27
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[4-[4-(pyridin-2-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 134150331
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)-7-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]but-2-enamide
CID 118857941
(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 146609953
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-[4-(3-chloro-4-fluoroanilino)-5-methylquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 156889672
CID 88567720
CID 88567720
N-(4-fluoro-3-methylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 22460838
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-(4-fluoro-3-methylanilino)-7-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methoxy]quinazolin-6-yl]pent-3-en-2-one
CID 160822255
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 91280354) is 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is Cc1cc(Nc2ncnc3cnc(NC(=O)C=CCN(C)C)cc23)ccc1F.
What is the InChIKey of 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is PJNIVAGWIBZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-13-9-14(6-7-16(13)21)25-20-15-10-18(22-11-17(15)23-12-24-20)26-19(28)5-4-8-27(2)3/h4-7,9-12H,8H2,1-3H3,(H,22,26,28)(H,23,24,25).
What are the key properties of 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 380.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 91280354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).