5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one

C18H18BrFN4O2 — CID 175095555

IUPAC5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)C=CC=CN(C(=O)Cn2cnc3c(c(Br)cn3C3CC3)c2=O)C1
InChIInChI=1S/C18H18BrFN4O2/c1-18(20)6-2-3-7-22(10-18)14(25)9-23-11-21-16-15(17(23)26)13(19)8-24(16)12-4-5-12/h2-3,6-8,11-12H,4-5,9-10H2,1H3
InChIKeyPBAGOIVQVPWEBK-UHFFFAOYSA-N
MW421.27 g/mol
LogP2.94
Rot. Bonds3

About 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one

5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175095555) has the molecular formula C18H18BrFN4O2 and a molecular weight of 421.27 g/mol. Its IUPAC name is 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175095555
Molecular FormulaC18H18BrFN4O2
Molecular Weight421.27 g/mol
Exact Mass420.06
IUPAC Name5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)C=CC=CN(C(=O)Cn2cnc3c(c(Br)cn3C3CC3)c2=O)C1
InChIInChI=1S/C18H18BrFN4O2/c1-18(20)6-2-3-7-22(10-18)14(25)9-23-11-21-16-15(17(23)26)13(19)8-24(16)12-4-5-12/h2-3,6-8,11-12H,4-5,9-10H2,1H3
InChIKeyPBAGOIVQVPWEBK-UHFFFAOYSA-N
XLogP2.94
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 175095555) is 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one is CC1(F)C=CC=CN(C(=O)Cn2cnc3c(c(Br)cn3C3CC3)c2=O)C1.
What is the InChIKey of 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is PBAGOIVQVPWEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN4O2/c1-18(20)6-2-3-7-22(10-18)14(25)9-23-11-21-16-15(17(23)26)13(19)8-24(16)12-4-5-12/h2-3,6-8,11-12H,4-5,9-10H2,1H3.
What are the key properties of 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one?
5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 421.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-cyclopropyl-3-[2-(3-fluoro-3-methyl-2H-azepin-1-yl)-2-oxoethyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175095555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).