N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

C25H22FN7O2 — CID 122475489

IUPACN-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3nccc(-c4cncc(F)c4)c3n2)ccc1OC1CN(C)C1
InChIInChI=1S/C25H22FN7O2/c1-3-23(34)31-20-9-17(4-5-22(20)35-18-13-33(2)14-18)30-25-29-12-21-24(32-25)19(6-7-28-21)15-8-16(26)11-27-10-15/h3-12,18H,1,13-14H2,2H3,(H,31,34)(H,29,30,32)
InChIKeyWCRKXADMDZCEQO-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.79
Rot. Bonds7

About N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide

N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (PubChem CID 122475489) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
PubChem CID122475489
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC NameN-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc3nccc(-c4cncc(F)c4)c3n2)ccc1OC1CN(C)C1
InChIInChI=1S/C25H22FN7O2/c1-3-23(34)31-20-9-17(4-5-22(20)35-18-13-33(2)14-18)30-25-29-12-21-24(32-25)19(6-7-28-21)15-8-16(26)11-27-10-15/h3-12,18H,1,13-14H2,2H3,(H,31,34)(H,29,30,32)
InChIKeyWCRKXADMDZCEQO-UHFFFAOYSA-N
XLogP3.79
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475087
N-[5-[[8-(5-chloro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475073
N-[5-[[8-(3-fluorophenyl)imidazo[1,5-a][1,3,5]triazin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475585
N-[5-[[8-(5-chloro-3-pyridinyl)pyrido[4,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474363
N-[5-[[8-(3-chlorophenyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474864
N-[5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
CID 122474638
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474774
N-[5-[[6-(3-fluorophenyl)pyrrolo[1,2-a]pyrazin-3-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474959
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-2-cyclopropyloxyphenyl]prop-2-enamide
CID 87055677
N-[2-[2-(dimethylamino)ethoxy]-5-[[3-(3-fluorophenyl)-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]prop-2-enamide
CID 122475027
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide (CID 122475489) is N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3nccc(-c4cncc(F)c4)c3n2)ccc1OC1CN(C)C1.
What is the InChIKey of N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
The InChIKey is WCRKXADMDZCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-3-23(34)31-20-9-17(4-5-22(20)35-18-13-33(2)14-18)30-25-29-12-21-24(32-25)19(6-7-28-21)15-8-16(26)11-27-10-15/h3-12,18H,1,13-14H2,2H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide?
N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide has a molecular weight of 471.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[8-(5-fluoro-3-pyridinyl)pyrido[3,2-d]pyrimidin-2-yl]amino]-2-(1-methylazetidin-3-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 122475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).