1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C20H17BrFN5O2 — CID 156532212

IUPAC1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cccc(Br)c4F)c3n2)C1
InChIInChI=1S/C20H17BrFN5O2/c1-2-17(28)27-9-8-12(10-27)29-16-7-6-15-19(26-16)20(24-11-23-15)25-14-5-3-4-13(21)18(14)22/h2-7,11-12H,1,8-10H2,(H,23,24,25)/t12-/m0/s1
InChIKeyAKORXUKOOSKEKG-LBPRGKRZSA-N
MW458.29 g/mol
LogP3.84
Rot. Bonds5

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

1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156532212) has the molecular formula C20H17BrFN5O2 and a molecular weight of 458.29 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156532212
Molecular FormulaC20H17BrFN5O2
Molecular Weight458.29 g/mol
Exact Mass457.05
IUPAC Name1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cccc(Br)c4F)c3n2)C1
InChIInChI=1S/C20H17BrFN5O2/c1-2-17(28)27-9-8-12(10-27)29-16-7-6-15-19(26-16)20(24-11-23-15)25-14-5-3-4-13(21)18(14)22/h2-7,11-12H,1,8-10H2,(H,23,24,25)/t12-/m0/s1
InChIKeyAKORXUKOOSKEKG-LBPRGKRZSA-N
XLogP3.84
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
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
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-[3-[4-(3-chloro-4-hydroxyanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156505132
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-[4-[4-[2-fluoro-3-methyl-4-(2-methylpyrazolo[4,3-b]pyridin-6-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166543978
1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166543702
1-[4-[4-[2-fluoro-3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 166543777
1-[(3S)-3-[4-(4-bromo-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 136961211
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclobutyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538220

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4cccc(Br)c4F)c3n2)C1.
What is the InChIKey of 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is AKORXUKOOSKEKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17BrFN5O2/c1-2-17(28)27-9-8-12(10-27)29-16-7-6-15-19(26-16)20(24-11-23-15)25-14-5-3-4-13(21)18(14)22/h2-7,11-12H,1,8-10H2,(H,23,24,25)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 458.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156532212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).