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

C24H23ClFN5O3 — CID 156532206

IUPAC1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5CC5)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C24H23ClFN5O3/c1-2-20(32)31-10-9-15(11-31)34-19-8-6-17-23(30-19)24(28-13-27-17)29-16-5-7-18(21(25)22(16)26)33-12-14-3-4-14/h2,5-8,13-15H,1,3-4,9-12H2,(H,27,28,29)/t15-/m0/s1
InChIKeyBQJQVIQFEAUCLW-HNNXBMFYSA-N
MW483.93 g/mol
LogP4.52
Rot. Bonds8

About 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

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 (PubChem CID 156532206) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID156532206
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name1-[(3S)-3-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5CC5)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C24H23ClFN5O3/c1-2-20(32)31-10-9-15(11-31)34-19-8-6-17-23(30-19)24(28-13-27-17)29-16-5-7-18(21(25)22(16)26)33-12-14-3-4-14/h2,5-8,13-15H,1,3-4,9-12H2,(H,27,28,29)/t15-/m0/s1
InChIKeyBQJQVIQFEAUCLW-HNNXBMFYSA-N
XLogP4.52
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-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-[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-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532212
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
tert-butyl (3S)-3-[4-[3-chloro-2-fluoro-4-[[(2R)-oxolan-2-yl]methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538203
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
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-[(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
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5CC5)c(Cl)c4F)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is BQJQVIQFEAUCLW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-2-20(32)31-10-9-15(11-31)34-19-8-6-17-23(30-19)24(28-13-27-17)29-16-5-7-18(21(25)22(16)26)33-12-14-3-4-14/h2,5-8,13-15H,1,3-4,9-12H2,(H,27,28,29)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 483.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156532206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).