4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

C19H13ClFN5O — CID 69180796

IUPAC4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H13ClFN5O/c20-14-7-12(5-6-15(14)21)25-18-13-8-16(26-19(13)24-9-23-18)10-1-3-11(4-2-10)17(22)27/h1-9H,(H2,22,27)(H2,23,24,25,26)
InChIKeyHKYROYWYMLEPSB-UHFFFAOYSA-N
MW381.80 g/mol
LogP4.26
Rot. Bonds4

About 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide

4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (PubChem CID 69180796) has the molecular formula C19H13ClFN5O and a molecular weight of 381.80 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
PubChem CID69180796
Molecular FormulaC19H13ClFN5O
Molecular Weight381.80 g/mol
Exact Mass381.08
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C19H13ClFN5O/c20-14-7-12(5-6-15(14)21)25-18-13-8-16(26-19(13)24-9-23-18)10-1-3-11(4-2-10)17(22)27/h1-9H,(H2,22,27)(H2,23,24,25,26)
InChIKeyHKYROYWYMLEPSB-UHFFFAOYSA-N
XLogP4.26
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.80
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179588
N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10277532
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
6-N-(3-chloro-4-fluorophenyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22546908
N-methyl-4-[4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 11380496
N'-[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]-4-methylbenzohydrazide
CID 19150738
N-(3-chloro-4-fluorophenyl)-7-(1H-imidazol-2-yl)quinazolin-4-amine
CID 69017255
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide (CID 69180796) is 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is NC(=O)c1ccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3[nH]2)cc1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is HKYROYWYMLEPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O/c20-14-7-12(5-6-15(14)21)25-18-13-8-16(26-19(13)24-9-23-18)10-1-3-11(4-2-10)17(22)27/h1-9H,(H2,22,27)(H2,23,24,25,26).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide?
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 381.80 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 69180796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).