1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C20H18ClN5O3 — CID 156505132

IUPAC1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3n2)C1
InChIInChI=1S/C20H18ClN5O3/c1-2-18(28)26-8-7-13(10-26)29-17-6-4-15-19(25-17)20(23-11-22-15)24-12-3-5-16(27)14(21)9-12/h2-6,9,11,13,27H,1,7-8,10H2,(H,22,23,24)
InChIKeyHIKWEBLTRGHTIW-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.29
Rot. Bonds5

About 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505132) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156505132
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3n2)C1
InChIInChI=1S/C20H18ClN5O3/c1-2-18(28)26-8-7-13(10-26)29-17-6-4-15-19(25-17)20(23-11-22-15)24-12-3-5-16(27)14(21)9-12/h2-6,9,11,13,27H,1,7-8,10H2,(H,22,23,24)
InChIKeyHIKWEBLTRGHTIW-UHFFFAOYSA-N
XLogP3.29
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156504936
1-[(3S)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532020
1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532212
1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532206
1-[3-[4-(4-chloro-3-cyclopropylanilino)pyrido[3,4-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 155242986
1-[4-[4-(3-chloro-4-hydroxyanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25123749
1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 166538373
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532211
tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538234
1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166544130
1-[(3S)-3-[4-[2,3-difluoro-4-[[(3R)-oxolan-3-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 166538393

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 156505132) is 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3n2)C1.
What is the InChIKey of 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HIKWEBLTRGHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-2-18(28)26-8-7-13(10-26)29-17-6-4-15-19(25-17)20(23-11-22-15)24-12-3-5-16(27)14(21)9-12/h2-6,9,11,13,27H,1,7-8,10H2,(H,22,23,24).
What are the key properties of 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 411.85 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).