1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one

C21H20Cl2FN5O2 — CID 167487922

IUPAC1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(O)c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3[nH]2)CC1
InChIInChI=1S/C21H20Cl2FN5O2/c1-2-16(30)29-7-5-11(6-8-29)19(31)15-9-12-20(25-10-26-21(12)28-15)27-14-4-3-13(22)17(23)18(14)24/h2-4,9-11,19,31H,1,5-8H2,(H2,25,26,27,28)
InChIKeyVZDGWHVTYKAGJB-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.61
Rot. Bonds5

About 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167487922) has the molecular formula C21H20Cl2FN5O2 and a molecular weight of 464.33 g/mol. Its IUPAC name is 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID167487922
Molecular FormulaC21H20Cl2FN5O2
Molecular Weight464.33 g/mol
Exact Mass463.10
IUPAC Name1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(O)c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3[nH]2)CC1
InChIInChI=1S/C21H20Cl2FN5O2/c1-2-16(30)29-7-5-11(6-8-29)19(31)15-9-12-20(25-10-26-21(12)28-15)27-14-4-3-13(22)17(23)18(14)24/h2-4,9-11,19,31H,1,5-8H2,(H2,25,26,27,28)
InChIKeyVZDGWHVTYKAGJB-UHFFFAOYSA-N
XLogP4.61
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
1-[4-[4-(3-chloro-2,4-difluoroanilino)-7-propoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59404877
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 167487570
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155266906
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 166538680
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one
CID 89445607
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 167487652
butyl 3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylate
CID 156505117
1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
CID 155267527

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one (CID 167487922) is 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(O)c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VZDGWHVTYKAGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O2/c1-2-16(30)29-7-5-11(6-8-29)19(31)15-9-12-20(25-10-26-21(12)28-15)27-14-4-3-13(22)17(23)18(14)24/h2-4,9-11,19,31H,1,5-8H2,(H2,25,26,27,28).
What are the key properties of 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 464.33 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3,4-dichloro-2-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-hydroxymethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).